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CHEMDIV-ZINC04359339

 MMsINC code: MMs00934533
Type: Ionized
Formula: C17H17ClN3O3S2+
SMILES:   Clc1sc(cc1)C(=O)N(CC[NH+](C)C)c1sc2c(n1)cc1OCOc1c2
InChI:   InChI=1/C17H16ClN3O3S2/c1-20(2)5-6-21(16(22)13-3-4-15(18)25-13)17-19-10-7-11-12(24-9-23-11)8-14(10)26-17/h3-4,7-8H,5-6,9H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=60.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.926 g/mol  logS: -5.21655  SlogP: 2.5312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449799  Sterimol/B1: 2.19988  Sterimol/B2: 3.06667  Sterimol/B3: 3.96168
  Sterimol/B4: 8.62586  Sterimol/L: 17.9156 
 
 Surface and Volume Properties
  Accessible surface: 619.913  Positive charged surface: 363.754  Negative charged surface: 256.159  Volume: 350.875
  Hydrophobic surface: 460.465  Hydrophilic surface: 159.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs00934532
CHEMDIV-ZINC04359339