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CHEMDIV-ZINC02970965

 MMsINC code: MMs00899894
Type: Ionized
Formula: C23H21N4O5S2-
SMILES:   S(CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)C1=Nc2c(cccc2)C(=O)N1C
c1occc1
InChI:   InChI=1/C23H22N4O5S2/c24-34(30,31)18-9-7-16(8-10-18)11-12-25-21(28)15-33-23-26-20-6-2-1-5-19(20)22(29)27(23)14-17-4-3-13-32-17/h1-10,13H,11-12,14-15H2,(H3,24,25,28,30,31)/p-1

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Potential Energy
Epot(MMFF94)=41.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.576 g/mol  logS: -6.90571  SlogP: 3.25317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296426  Sterimol/B1: 3.21386  Sterimol/B2: 3.39268  Sterimol/B3: 4.52186
  Sterimol/B4: 8.77656  Sterimol/L: 22.3321 
 
 Surface and Volume Properties
  Accessible surface: 769.682  Positive charged surface: 396.937  Negative charged surface: 372.746  Volume: 436.25
  Hydrophobic surface: 544.889  Hydrophilic surface: 224.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00899893
CHEMDIV-ZINC02970965