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CHEMDIV-ZINC04929850

 MMsINC code: MMs00969555
Type: Neutral
Formula: C16H19ClN4O3S
SMILES:   Clc1cc(ccc1NC(=O)C1CCN(S(=O)(=O)c2nc[nH]c2)CC1)C
InChI:   InChI=1/C16H19ClN4O3S/c1-11-2-3-14(13(17)8-11)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)=79.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.872 g/mol  logS: -3.72742  SlogP: 2.41092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393198  Sterimol/B1: 3.79591  Sterimol/B2: 3.83315  Sterimol/B3: 3.85567
  Sterimol/B4: 5.1762  Sterimol/L: 19.388 
 
 Surface and Volume Properties
  Accessible surface: 611.654  Positive charged surface: 365.406  Negative charged surface: 246.247  Volume: 327
  Hydrophobic surface: 468.885  Hydrophilic surface: 142.769
 
 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.