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CHEMBRIDGE-ZINC02874562

 MMsINC code: MMs00731329
Type: Neutral
Formula: C18H15ClN4O2S
SMILES:   Clc1ccc(cc1)C1(O)N(Nc2sc(nn2)CC)C(=O)c2c1cccc2
InChI:   InChI=1/C18H15ClN4O2S/c1-2-15-20-21-17(26-15)22-23-16(24)13-5-3-4-6-14(13)18(23,25)11-7-9-12(19)10-8-11/h3-10,25H,2H2,1H3,(H,21,22)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.863 g/mol  logS: -5.55645  SlogP: 3.74167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116088  Sterimol/B1: 2.62005  Sterimol/B2: 5.00387  Sterimol/B3: 6.29884
  Sterimol/B4: 6.75129  Sterimol/L: 15.3271 
 
 Surface and Volume Properties
  Accessible surface: 613.001  Positive charged surface: 290.59  Negative charged surface: 322.411  Volume: 333.5
  Hydrophobic surface: 481.618  Hydrophilic surface: 131.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.