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CHEMDIV-ZINC06938178

 MMsINC code: MMs01065355
Type: Neutral
Formula: C19H24N4OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C19H24N4OS/c1-3-23-11-7-10-15(23)12-20-18(24)16-13-21-19(25-2)22-17(16)14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,20,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.22967  SlogP: 3.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746922  Sterimol/B1: 2.46709  Sterimol/B2: 5.30073  Sterimol/B3: 5.68713
  Sterimol/B4: 7.8765  Sterimol/L: 16.2061 
 
 Surface and Volume Properties
  Accessible surface: 647.544  Positive charged surface: 437.725  Negative charged surface: 208.333  Volume: 352.25
  Hydrophobic surface: 534.497  Hydrophilic surface: 113.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01065356
CHEMDIV-ZINC06938178