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ENAMINE-ZINC03593800

 MMsINC code: MMs01519531
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)(CC(C)C)C)cccc2
InChI:   InChI=1/C16H19N3O2S/c1-10(2)8-16(3)14(20)19(15(21)18-16)9-13-17-11-6-4-5-7-12(11)22-13/h4-7,10H,8-9H2,1-3H3,(H,18,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.20595  SlogP: 3.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918548  Sterimol/B1: 3.49281  Sterimol/B2: 3.93675  Sterimol/B3: 4.092
  Sterimol/B4: 5.18553  Sterimol/L: 16.0918 
 
 Surface and Volume Properties
  Accessible surface: 539.935  Positive charged surface: 322.488  Negative charged surface: 217.447  Volume: 294.875
  Hydrophobic surface: 393.237  Hydrophilic surface: 146.698
 
 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.