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CHEMDIV-ZINC06737160

 MMsINC code: MMs01005338
Type: Ionized
Formula: C19H20ClN4OS+
SMILES:   Clc1cc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)CC)ccc1
InChI:   InChI=1/C19H19ClN4OS/c1-2-24-7-6-15-11(10-24)8-14-16(21)17(26-19(14)23-15)18(25)22-13-5-3-4-12(20)9-13/h3-5,8-9H,2,6-7,10,21H2,1H3,(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=46.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.915 g/mol  logS: -5.48081  SlogP: 3.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010424  Sterimol/B1: 2.54909  Sterimol/B2: 3.50384  Sterimol/B3: 3.71715
  Sterimol/B4: 5.73594  Sterimol/L: 20.6793 
 
 Surface and Volume Properties
  Accessible surface: 643.294  Positive charged surface: 370.515  Negative charged surface: 266.81  Volume: 353.25
  Hydrophobic surface: 498.85  Hydrophilic surface: 144.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01005337
CHEMDIV-ZINC06737160