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ENAMINE-ZINC03531380

 MMsINC code: MMs01493925
Type: Neutral
Formula: C16H19ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CC
InChI:   InChI=1/C16H19ClN4O3S2/c1-2-21-15(11-3-5-12(17)6-4-11)19-20-16(21)25-9-14(22)18-13-7-8-26(23,24)10-13/h3-6,13H,2,7-10H2,1H3,(H,18,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.938 g/mol  logS: -5.88204  SlogP: 2.2802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214109  Sterimol/B1: 2.45071  Sterimol/B2: 3.39159  Sterimol/B3: 3.63745
  Sterimol/B4: 7.02876  Sterimol/L: 21.3265 
 
 Surface and Volume Properties
  Accessible surface: 655.868  Positive charged surface: 337.012  Negative charged surface: 318.856  Volume: 348
  Hydrophobic surface: 450.958  Hydrophilic surface: 204.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.