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ENAMINE-ZINC03285406

 MMsINC code: MMs01350304
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=C(NC2=O)CN1CC(OC(C1)C)C
InChI:   InChI=1/C19H20ClN3O2S/c1-11-7-23(8-12(2)25-11)9-16-21-18(24)17-15(10-26-19(17)22-16)13-3-5-14(20)6-4-13/h3-6,10-12H,7-9H2,1-2H3,(H,21,22,24)/t11-,12+

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Potential Energy
Epot(MMFF94)=93.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -6.16092  SlogP: 3.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370114  Sterimol/B1: 3.01168  Sterimol/B2: 3.12991  Sterimol/B3: 3.88476
  Sterimol/B4: 5.98074  Sterimol/L: 19.5869 
 
 Surface and Volume Properties
  Accessible surface: 631.355  Positive charged surface: 361.32  Negative charged surface: 270.035  Volume: 351.5
  Hydrophobic surface: 514.519  Hydrophilic surface: 116.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01350305
ENAMINE-ZINC03285406