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CHEMBRIDGE-ZINC01159873

 MMsINC code: MMs00675679
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)NCc1ccccc1)N(C)C2=O)C
InChI:   InChI=1/C21H23N3O2S2/c1-13-8-9-15-16(10-13)28-19-18(15)20(26)24(2)21(23-19)27-12-17(25)22-11-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,22,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.64281  SlogP: 4.26194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241372  Sterimol/B1: 2.39245  Sterimol/B2: 3.49251  Sterimol/B3: 3.76834
  Sterimol/B4: 8.78  Sterimol/L: 20.4454 
 
 Surface and Volume Properties
  Accessible surface: 692.751  Positive charged surface: 456.595  Negative charged surface: 236.156  Volume: 385.75
  Hydrophobic surface: 554.653  Hydrophilic surface: 138.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.