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PUBCHEM-ZINC04030419

 MMsINC code: MMs03087759
Type: Neutral
Formula: C29H27N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1cc(ccc1)C(=O)N)c1c
cc(cc1)C
InChI:   InChI=1/C29H27N3O4S/c1-20-13-15-24(16-14-20)37(35,36)32(22-8-6-7-21(17-22)29(30)34)19-23(33)18-31-27-11-4-2-9-25(27)26-10-3-5-12-28(26)31/h2-17,23,33H,18-19H2,1H3,(H2,30,34)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.618 g/mol  logS: -7.47073  SlogP: 4.72462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116588  Sterimol/B1: 3.00426  Sterimol/B2: 3.24848  Sterimol/B3: 5.73314
  Sterimol/B4: 11.1776  Sterimol/L: 18.1187 
 
 Surface and Volume Properties
  Accessible surface: 778.178  Positive charged surface: 425.269  Negative charged surface: 342.765  Volume: 480.375
  Hydrophobic surface: 620.878  Hydrophilic surface: 157.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.