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ENAMINE-ZINC03362214

 MMsINC code: MMs01396491
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(C(C(=O)N(C)c1ccccc1)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-11(15(20)19(2)12-7-4-3-5-8-12)23-16-18-17-14(22-16)13-9-6-10-21-13/h3-11H,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -6.76015  SlogP: 3.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479685  Sterimol/B1: 2.47047  Sterimol/B2: 2.62827  Sterimol/B3: 4.77025
  Sterimol/B4: 5.16965  Sterimol/L: 19.6823 
 
 Surface and Volume Properties
  Accessible surface: 573.101  Positive charged surface: 292.673  Negative charged surface: 280.428  Volume: 298.5
  Hydrophobic surface: 421.103  Hydrophilic surface: 151.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.