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CHEMDIV-ZINC06737129

 MMsINC code: MMs01005277
Type: Neutral
Formula: C21H23ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)C(C)C)ccc1C
InChI:   InChI=1/C21H23ClN4OS/c1-11(2)26-7-6-17-13(10-26)8-15-18(23)19(28-21(15)25-17)20(27)24-14-5-4-12(3)16(22)9-14/h4-5,8-9,11H,6-7,10,23H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=94.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.961 g/mol  logS: -5.99288  SlogP: 5.12549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206734  Sterimol/B1: 3.39988  Sterimol/B2: 3.94527  Sterimol/B3: 3.95473
  Sterimol/B4: 5.13123  Sterimol/L: 20.99 
 
 Surface and Volume Properties
  Accessible surface: 674.362  Positive charged surface: 389.689  Negative charged surface: 279.809  Volume: 382.125
  Hydrophobic surface: 531.779  Hydrophilic surface: 142.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01005278
CHEMDIV-ZINC06737129