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IBS-ZINC02395716

 MMsINC code: MMs01850193
Type: Ionized
Formula: C20H22ClN4O2S2+
SMILES:   Clc1ccc(NC(=O)CSC2=Nc3sc4c(c3C(=O)N2CC)CC[NH+](C4)C)cc1
InChI:   InChI=1/C20H21ClN4O2S2/c1-3-25-19(27)17-14-8-9-24(2)10-15(14)29-18(17)23-20(25)28-11-16(26)22-13-6-4-12(21)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=32.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.007 g/mol  logS: -6.34009  SlogP: 3.07377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300314  Sterimol/B1: 2.48591  Sterimol/B2: 3.12928  Sterimol/B3: 3.93658
  Sterimol/B4: 8.44282  Sterimol/L: 22.686 
 
 Surface and Volume Properties
  Accessible surface: 717.932  Positive charged surface: 434.567  Negative charged surface: 283.365  Volume: 399.625
  Hydrophobic surface: 550.246  Hydrophilic surface: 167.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01850192
IBS-ZINC02395716