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CHEMDIV-ZINC06893710

 MMsINC code: MMs01055314
Type: Neutral
Formula: C17H20ClN3O3S
SMILES:   Clc1cc(NC(=O)c2[nH]cc(S(=O)(=O)N3CCCCC3)c2)ccc1C
InChI:   InChI=1/C17H20ClN3O3S/c1-12-5-6-13(9-15(12)18)20-17(22)16-10-14(11-19-16)25(23,24)21-7-3-2-4-8-21/h5-6,9-11,19H,2-4,7-8H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=53.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.884 g/mol  logS: -3.51348  SlogP: 3.40342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477721  Sterimol/B1: 3.24776  Sterimol/B2: 3.4004  Sterimol/B3: 4.73434
  Sterimol/B4: 5.30375  Sterimol/L: 19.1284 
 
 Surface and Volume Properties
  Accessible surface: 623.83  Positive charged surface: 351.68  Negative charged surface: 272.151  Volume: 332.125
  Hydrophobic surface: 479.431  Hydrophilic surface: 144.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.