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CHEMDIV-ZINC06737144

 MMsINC code: MMs01005307
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)C)c(OC)cc1
InChI:   InChI=1/C19H19ClN4O2S/c1-24-6-5-13-10(9-24)7-12-16(21)17(27-19(12)23-13)18(25)22-14-8-11(20)3-4-15(14)26-2/h3-4,7-8H,5-6,9,21H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=96.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -5.22837  SlogP: 4.04707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166113  Sterimol/B1: 2.47374  Sterimol/B2: 3.68502  Sterimol/B3: 5.25914
  Sterimol/B4: 5.67202  Sterimol/L: 19.4942 
 
 Surface and Volume Properties
  Accessible surface: 646.734  Positive charged surface: 416.52  Negative charged surface: 224.804  Volume: 352.125
  Hydrophobic surface: 537.916  Hydrophilic surface: 108.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01005308
CHEMDIV-ZINC06737144