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PUBCHEM-ZINC05685722

 MMsINC code: MMs03347392
Type: Neutral
Formula: C14H15ClN4O2S
SMILES:   Clc1ccc(cc1)/C(=N/NC=1SC(CC(=O)N=1)C(=O)NC)/C
InChI:   InChI=1/C14H15ClN4O2S/c1-8(9-3-5-10(15)6-4-9)18-19-14-17-12(20)7-11(22-14)13(21)16-2/h3-6,11H,7H2,1-2H3,(H,16,21)(H,17,19,20)/b18-8-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.819 g/mol  logS: -4.54395  SlogP: 1.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053643  Sterimol/B1: 2.5673  Sterimol/B2: 3.19441  Sterimol/B3: 4.00273
  Sterimol/B4: 8.74491  Sterimol/L: 15.5469 
 
 Surface and Volume Properties
  Accessible surface: 578.878  Positive charged surface: 315.412  Negative charged surface: 263.466  Volume: 293.375
  Hydrophobic surface: 408.379  Hydrophilic surface: 170.499
 
 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.