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ENAMINE-ZINC02302878

 MMsINC code: MMs01249620
Type: Neutral
Formula: C18H14ClN5O2S
SMILES:   Clc1ccc(NC(=O)C2N=C(NC(=O)C2)Nc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C18H14ClN5O2S/c19-10-5-7-11(8-6-10)20-16(26)13-9-15(25)23-17(21-13)24-18-22-12-3-1-2-4-14(12)27-18/h1-8,13H,9H2,(H,20,26)(H2,21,22,23,24,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=52.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.862 g/mol  logS: -5.9586  SlogP: 3.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765631  Sterimol/B1: 3.48185  Sterimol/B2: 3.80436  Sterimol/B3: 4.24879
  Sterimol/B4: 7.5775  Sterimol/L: 17.6808 
 
 Surface and Volume Properties
  Accessible surface: 625.309  Positive charged surface: 319.214  Negative charged surface: 306.095  Volume: 336.625
  Hydrophobic surface: 458.804  Hydrophilic surface: 166.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.