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PUBCHEM-ZINC02085256

 MMsINC code: MMs02871219
Type: Neutral
Formula: C30H30N2O3S2
SMILES:   S(Cc1ccc(NC(=O)c2ccc(cc2)CN(S(=O)(=O)C)c2cc(C)c(cc2)C)cc1)c1
ccccc1
InChI:   InChI=1/C30H30N2O3S2/c1-22-9-18-28(19-23(22)2)32(37(3,34)35)20-24-10-14-26(15-11-24)30(33)31-27-16-12-25(13-17-27)21-36-29-7-5-4-6-8-29/h4-19H,20-21H2,1-3H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.713 g/mol  logS: -8.77347  SlogP: 7.34704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314158  Sterimol/B1: 2.04255  Sterimol/B2: 3.56489  Sterimol/B3: 4.52654
  Sterimol/B4: 9.34382  Sterimol/L: 24.645 
 
 Surface and Volume Properties
  Accessible surface: 867.863  Positive charged surface: 479.733  Negative charged surface: 388.13  Volume: 508.25
  Hydrophobic surface: 743.688  Hydrophilic surface: 124.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.