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CHEMDIV-ZINC06771469

 MMsINC code: MMs01019275
Type: Neutral
Formula: C16H19ClN4O3S
SMILES:   Clc1cc(NC(=O)C2CCN(S(=O)(=O)c3nc[nH]c3)CC2)c(cc1)C
InChI:   InChI=1/C16H19ClN4O3S/c1-11-2-3-13(17)8-14(11)20-16(22)12-4-6-21(7-5-12)25(23,24)15-9-18-10-19-15/h2-3,8-10,12H,4-7H2,1H3,(H,18,19)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.872 g/mol  logS: -3.41397  SlogP: 2.41092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486551  Sterimol/B1: 2.08512  Sterimol/B2: 2.86386  Sterimol/B3: 4.68795
  Sterimol/B4: 7.65621  Sterimol/L: 18.3082 
 
 Surface and Volume Properties
  Accessible surface: 604.988  Positive charged surface: 357.355  Negative charged surface: 247.634  Volume: 326.125
  Hydrophobic surface: 465.622  Hydrophilic surface: 139.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.