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ENAMINE-ZINC03487087

 MMsINC code: MMs01469001
Type: Neutral
Formula: C23H25ClN2O3S2
SMILES:   Clc1ccc(cc1)CCNC(=O)C(NS(=O)(=O)c1cc2c(cc1)cccc2)CCSC
InChI:   InChI=1/C23H25ClN2O3S2/c1-30-15-13-22(23(27)25-14-12-17-6-9-20(24)10-7-17)26-31(28,29)21-11-8-18-4-2-3-5-19(18)16-21/h2-11,16,22,26H,12-15H2,1H3,(H,25,27)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.049 g/mol  logS: -7.03062  SlogP: 4.25207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127402  Sterimol/B1: 2.48501  Sterimol/B2: 3.50988  Sterimol/B3: 5.51372
  Sterimol/B4: 11.9691  Sterimol/L: 18.6508 
 
 Surface and Volume Properties
  Accessible surface: 770.692  Positive charged surface: 385.653  Negative charged surface: 378.892  Volume: 434.125
  Hydrophobic surface: 634.752  Hydrophilic surface: 135.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.