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CHEMDIV-ZINC03009490

 MMsINC code: MMs00901811
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3cccc(C)c3C)c2NC(=O)c2ccccc2C)C1
InChI:   InChI=1/C21H21N3O3S/c1-13-8-6-10-19(15(13)3)24-20(17-11-28(26,27)12-18(17)23-24)22-21(25)16-9-5-4-7-14(16)2/h4-10H,11-12H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=156.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.2884  SlogP: 4.01106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118428  Sterimol/B1: 2.23525  Sterimol/B2: 5.74603  Sterimol/B3: 5.76893
  Sterimol/B4: 7.34988  Sterimol/L: 14.9792 
 
 Surface and Volume Properties
  Accessible surface: 630.918  Positive charged surface: 346.248  Negative charged surface: 284.67  Volume: 360.5
  Hydrophobic surface: 530.299  Hydrophilic surface: 100.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.