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PHARMEK-ZINC01815882

 MMsINC code: MMs02622470
Type: Neutral
Formula: C21H21ClN4S
SMILES:   Cl\C(=C\c1ccccc1)\C=N\N1C(=NNC1=S)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H21ClN4S/c1-21(2,3)17-11-9-16(10-12-17)19-24-25-20(27)26(19)23-14-18(22)13-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,25,27)/b18-13-,23-14+

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Potential Energy
Epot(MMFF94)=201.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.946 g/mol  logS: -8.42584  SlogP: 5.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028896  Sterimol/B1: 2.33202  Sterimol/B2: 3.54726  Sterimol/B3: 4.8935
  Sterimol/B4: 8.95156  Sterimol/L: 17.5255 
 
 Surface and Volume Properties
  Accessible surface: 654.711  Positive charged surface: 340.248  Negative charged surface: 314.464  Volume: 375.625
  Hydrophobic surface: 454.997  Hydrophilic surface: 199.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.