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CHEMDIV-ZINC06737165

 MMsINC code: MMs01005348
Type: Ionized
Formula: C20H22ClN4OS+
SMILES:   Clc1cc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)CC)ccc1C
InChI:   InChI=1/C20H21ClN4OS/c1-3-25-7-6-16-12(10-25)8-14-17(22)18(27-20(14)24-16)19(26)23-13-5-4-11(2)15(21)9-13/h4-5,8-9H,3,6-7,10,22H2,1-2H3,(H,23,26)/p+1

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Potential Energy
Epot(MMFF94)=50.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.942 g/mol  logS: -5.64128  SlogP: 3.31989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936496  Sterimol/B1: 2.54885  Sterimol/B2: 3.61586  Sterimol/B3: 3.72304
  Sterimol/B4: 5.67459  Sterimol/L: 21.6206 
 
 Surface and Volume Properties
  Accessible surface: 658.263  Positive charged surface: 396.719  Negative charged surface: 256.809  Volume: 369.375
  Hydrophobic surface: 510.647  Hydrophilic surface: 147.616
 
 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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Parent related molecule:


MMs01005347
CHEMDIV-ZINC06737165