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ENAMINE-ZINC03534423

 MMsINC code: MMs01495507
Type: Neutral
Formula: C24H21ClN4O3S
SMILES:   Clc1ccc(cc1)-c1nn(cc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)-c1ccccc1
InChI:   InChI=1/C24H21ClN4O3S/c25-19-10-8-18(9-11-19)23-22(16-29(28-23)20-4-2-1-3-5-20)24(30)27-15-14-17-6-12-21(13-7-17)33(26,31)32/h1-13,16H,14-15H2,(H,27,30)(H2,26,31,32)

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Potential Energy
Epot(MMFF94)=75.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.976 g/mol  logS: -6.87037  SlogP: 3.81257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274978  Sterimol/B1: 2.73915  Sterimol/B2: 3.54019  Sterimol/B3: 3.71219
  Sterimol/B4: 13.3082  Sterimol/L: 21.0957 
 
 Surface and Volume Properties
  Accessible surface: 771.717  Positive charged surface: 369.474  Negative charged surface: 402.243  Volume: 425.5
  Hydrophobic surface: 581.537  Hydrophilic surface: 190.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01495508
ENAMINE-ZINC03534423