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SPECS-ZINC02062138

 MMsINC code: MMs03935505
Type: Neutral
Formula: C25H23ClN4O4S
SMILES:   Clc1ccc(N2NC(=C)\C(=C/Nc3ccc(S(=O)(=O)Nc4ccc(cc4)C)cc3OC)\C2
=O)cc1
InChI:   InChI=1/C25H23ClN4O4S/c1-16-4-8-19(9-5-16)29-35(32,33)21-12-13-23(24(14-21)34-3)27-15-22-17(2)28-30(25(22)31)20-10-6-18(26)7-11-20/h4-15,27-29H,2H2,1,3H3/b22-15+

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Potential Energy
Epot(MMFF94)=160.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.002 g/mol  logS: -6.68228  SlogP: 4.81872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721259  Sterimol/B1: 2.05483  Sterimol/B2: 2.88364  Sterimol/B3: 6.1369
  Sterimol/B4: 11.4455  Sterimol/L: 20.2087 
 
 Surface and Volume Properties
  Accessible surface: 785.685  Positive charged surface: 411.267  Negative charged surface: 374.418  Volume: 452.625
  Hydrophobic surface: 613.788  Hydrophilic surface: 171.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.