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ENAMINE-ZINC02643868

 MMsINC code: MMs01270706
Type: Neutral
Formula: C23H25ClN4O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)N\N=C\c2cc(n(CCOC)c2C)C)ccc1
InChI:   InChI=1/C23H25ClN4O4S/c1-16-12-19(17(2)28(16)10-11-32-3)15-25-26-23(29)18-6-4-9-22(13-18)33(30,31)27-21-8-5-7-20(24)14-21/h4-9,12-15,27H,10-11H2,1-3H3,(H,26,29)/b25-15+

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Potential Energy
Epot(MMFF94)=95.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.996 g/mol  logS: -5.04093  SlogP: 4.23584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410916  Sterimol/B1: 2.5605  Sterimol/B2: 3.95154  Sterimol/B3: 4.40651
  Sterimol/B4: 7.76244  Sterimol/L: 23.4979 
 
 Surface and Volume Properties
  Accessible surface: 788.615  Positive charged surface: 458.556  Negative charged surface: 330.059  Volume: 440.375
  Hydrophobic surface: 617.201  Hydrophilic surface: 171.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.