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PUBCHEM-ZINC03181657

 MMsINC code: MMs03005754
Type: Neutral
Formula: C27H31N3O5S
SMILES:   S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cc
cc3
InChI:   InChI=1/C27H31N3O5S/c1-4-30-25-8-6-5-7-23(25)24-19-21(11-14-26(24)30)28-27(31)20-9-12-22(13-10-20)36(32,33)29(15-17-34-2)16-18-35-3/h5-14,19H,4,15-18H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.627 g/mol  logS: -5.91151  SlogP: 4.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048121  Sterimol/B1: 2.25742  Sterimol/B2: 4.16479  Sterimol/B3: 6.15562
  Sterimol/B4: 8.29088  Sterimol/L: 23.0544 
 
 Surface and Volume Properties
  Accessible surface: 814.405  Positive charged surface: 546.17  Negative charged surface: 257.179  Volume: 482.375
  Hydrophobic surface: 699.333  Hydrophilic surface: 115.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.