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ENAMINE-ZINC05210542

 MMsINC code: MMs01597109
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(C(C(=O)NC1CC1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C15H17N3O2S/c1-9-3-5-11(6-4-9)14-17-18-15(20-14)21-10(2)13(19)16-12-7-8-12/h3-6,10,12H,7-8H2,1-2H3,(H,16,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -6.50113  SlogP: 2.80422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236821  Sterimol/B1: 3.32685  Sterimol/B2: 3.54481  Sterimol/B3: 3.72067
  Sterimol/B4: 4.10656  Sterimol/L: 19.7325 
 
 Surface and Volume Properties
  Accessible surface: 575.339  Positive charged surface: 321.61  Negative charged surface: 253.73  Volume: 288.25
  Hydrophobic surface: 376.116  Hydrophilic surface: 199.223
 
 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.