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CHEMDIV-ZINC06748760

 MMsINC code: MMs01011130
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C21H19N3O2S/c25-20(22-12-16-7-4-10-26-16)15-8-9-18-19(11-15)27-21-23-17(13-24(18)21)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2,(H,22,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.14909  SlogP: 3.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100018  Sterimol/B1: 2.95875  Sterimol/B2: 3.2845  Sterimol/B3: 3.29767
  Sterimol/B4: 7.00334  Sterimol/L: 21.4909 
 
 Surface and Volume Properties
  Accessible surface: 658.309  Positive charged surface: 378.441  Negative charged surface: 279.867  Volume: 351.625
  Hydrophobic surface: 562.985  Hydrophilic surface: 95.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.