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ENAMINE-ZINC02620593

 MMsINC code: MMs01255085
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C
InChI:   InChI=1/C16H19N3O2S/c1-10(2)13(15(21)19-16-17-7-8-22-16)18-14(20)12-6-4-5-11(3)9-12/h4-10,13H,1-3H3,(H,18,20)(H,17,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.20348  SlogP: 2.84462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809315  Sterimol/B1: 2.37144  Sterimol/B2: 4.2842  Sterimol/B3: 4.99358
  Sterimol/B4: 5.88513  Sterimol/L: 17.5988 
 
 Surface and Volume Properties
  Accessible surface: 565.165  Positive charged surface: 336.124  Negative charged surface: 229.041  Volume: 300.5
  Hydrophobic surface: 443.968  Hydrophilic surface: 121.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.