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ENAMINE-ZINC03534423

 MMsINC code: MMs01495508
Type: Ionized
Formula: C24H20ClN4O3S-
SMILES:   Clc1ccc(cc1)-c1nn(cc1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)-c1c
cccc1
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,(H3,26,27,30,31,32)/p-1

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Potential Energy
Epot(MMFF94)=77.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.968 g/mol  logS: -6.89476  SlogP: 4.13677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024007  Sterimol/B1: 2.90881  Sterimol/B2: 3.25581  Sterimol/B3: 3.34717
  Sterimol/B4: 12.9958  Sterimol/L: 20.9427 
 
 Surface and Volume Properties
  Accessible surface: 772.934  Positive charged surface: 346.226  Negative charged surface: 426.708  Volume: 429.25
  Hydrophobic surface: 607.638  Hydrophilic surface: 165.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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: 0
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Parent related molecule:


MMs01495507
ENAMINE-ZINC03534423