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CHEMBLOCK-ZINC00691717

 MMsINC code: MMs00506225
Type: Neutral
Formula: C21H23ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)c1sc2nc3CCC(Cc3cc2c1N)C(C)(C)C
InChI:   InChI=1/C21H23ClN4OS/c1-21(2,3)12-4-6-15-11(8-12)9-14-17(23)18(28-20(14)25-15)19(27)26-16-7-5-13(22)10-24-16/h5,7,9-10,12H,4,6,8,23H2,1-3H3,(H,24,26,27)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.961 g/mol  logS: -7.17256  SlogP: 5.33014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018696  Sterimol/B1: 2.04707  Sterimol/B2: 3.46164  Sterimol/B3: 4.82918
  Sterimol/B4: 5.28535  Sterimol/L: 22.0985 
 
 Surface and Volume Properties
  Accessible surface: 664.031  Positive charged surface: 384.776  Negative charged surface: 272.949  Volume: 378.75
  Hydrophobic surface: 496.359  Hydrophilic surface: 167.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.