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ENAMINE-ZINC06882220

 MMsINC code: MMs01710836
Type: Neutral
Formula: C17H21ClN4O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2n(ncc2)C(C)C)cc1
InChI:   InChI=1/C17H21ClN4O3S/c1-12(2)22-16(9-10-19-22)20-17(23)15-4-3-11-21(15)26(24,25)14-7-5-13(18)6-8-14/h5-10,12,15H,3-4,11H2,1-2H3,(H,20,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.899 g/mol  logS: -3.87727  SlogP: 3.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147701  Sterimol/B1: 2.58475  Sterimol/B2: 5.85282  Sterimol/B3: 6.43643
  Sterimol/B4: 6.45429  Sterimol/L: 15.4629 
 
 Surface and Volume Properties
  Accessible surface: 631.405  Positive charged surface: 367.807  Negative charged surface: 263.598  Volume: 348.875
  Hydrophobic surface: 522.165  Hydrophilic surface: 109.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.