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CHEMDIV-ZINC02721152

 MMsINC code: MMs00886159
Type: Neutral
Formula: C27H29N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c2c([nH]c1-c1ccccc1)c
ccc2
InChI:   InChI=1/C27H29N3O3S2/c1-3-30(4-2)35(32,33)22-16-14-21(15-17-22)27(31)28-18-19-34-26-23-12-8-9-13-24(23)29-25(26)20-10-6-5-7-11-20/h5-17,29H,3-4,18-19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.679 g/mol  logS: -7.59981  SlogP: 5.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618245  Sterimol/B1: 3.74728  Sterimol/B2: 4.62888  Sterimol/B3: 5.48119
  Sterimol/B4: 9.11882  Sterimol/L: 20.531 
 
 Surface and Volume Properties
  Accessible surface: 817.676  Positive charged surface: 471.972  Negative charged surface: 341.697  Volume: 478.75
  Hydrophobic surface: 639.797  Hydrophilic surface: 177.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.