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ENAMINE-ZINC05309123

 MMsINC code: MMs01607448
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6872 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: 0.0259608  Sterimol/B1: 2.48901  Sterimol/B2: 2.91801  Sterimol/B3: 4.37623
  Sterimol/B4: 7.0226  Sterimol/L: 21.4438 
 
 Surface and Volume Properties
  Accessible surface: 658.969  Positive charged surface: 337.227  Negative charged surface: 321.742  Volume: 347.5
  Hydrophobic surface: 451.934  Hydrophilic surface: 207.035
 
 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.