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ENAMINE-ZINC03453751

 MMsINC code: MMs01452478
Type: Neutral
Formula: C14H16ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NC=2SCCN=2)cc1
InChI:   InChI=1/C14H16ClN3O3S2/c15-10-3-5-11(6-4-10)23(20,21)18-8-1-2-12(18)13(19)17-14-16-7-9-22-14/h3-6,12H,1-2,7-9H2,(H,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.885 g/mol  logS: -4.43644  SlogP: 1.7121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10873  Sterimol/B1: 3.44172  Sterimol/B2: 4.37569  Sterimol/B3: 4.81586
  Sterimol/B4: 6.94279  Sterimol/L: 15.2821 
 
 Surface and Volume Properties
  Accessible surface: 563.983  Positive charged surface: 324.979  Negative charged surface: 239.004  Volume: 307.375
  Hydrophobic surface: 435.67  Hydrophilic surface: 128.313
 
 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.