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CHEMDIV-ZINC02941463

 MMsINC code: MMs00895640
Type: Ionized
Formula: C25H23ClN5O3S2-
SMILES:   Clc1ccc(cc1)CNc1nc(SCC(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)nc2c
1cccc2
InChI:   InChI=1/C25H24ClN5O3S2/c26-19-9-5-18(6-10-19)15-29-24-21-3-1-2-4-22(21)30-25(31-24)35-16-23(32)28-14-13-17-7-11-20(12-8-17)36(27,33)34/h1-12H,13-16H2,(H4,27,28,29,30,31,32,33,34)/p-1

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Potential Energy
Epot(MMFF94)=62.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.076 g/mol  logS: -8.62041  SlogP: 4.58427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198891  Sterimol/B1: 3.0891  Sterimol/B2: 3.20626  Sterimol/B3: 4.21347
  Sterimol/B4: 10.177  Sterimol/L: 26.7596 
 
 Surface and Volume Properties
  Accessible surface: 871.917  Positive charged surface: 427.375  Negative charged surface: 440.026  Volume: 474.75
  Hydrophobic surface: 633.479  Hydrophilic surface: 238.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00895639
CHEMDIV-ZINC02941463