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CHEMBRIDGE-ZINC01073723

 MMsINC code: MMs00658800
Type: Neutral
Formula: C22H17ClN4O2S
SMILES:   Clc1cc2c(nc(cc2C(=O)Nc2sc(C)c(C)c2C(=O)N)-c2ncccc2)cc1
InChI:   InChI=1/C22H17ClN4O2S/c1-11-12(2)30-22(19(11)20(24)28)27-21(29)15-10-18(17-5-3-4-8-25-17)26-16-7-6-13(23)9-14(15)16/h3-10H,1-2H3,(H2,24,28)(H,27,29)

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Potential Energy
Epot(MMFF94)=111.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.923 g/mol  logS: -6.47453  SlogP: 4.97974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118114  Sterimol/B1: 2.93167  Sterimol/B2: 3.20783  Sterimol/B3: 5.03167
  Sterimol/B4: 9.72033  Sterimol/L: 16.8283 
 
 Surface and Volume Properties
  Accessible surface: 693.071  Positive charged surface: 359.934  Negative charged surface: 327.311  Volume: 382.375
  Hydrophobic surface: 541.709  Hydrophilic surface: 151.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.