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PUBCHEM-ZINC00325625

 MMsINC code: MMs02654770
Type: Neutral
Formula: C14H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CCC1)CC=C)C
InChI:   InChI=1/C14H19N3O2S/c1-3-7-17(13(19)11-5-4-6-11)9-12(18)16-14-15-8-10(2)20-14/h3,8,11H,1,4-7,9H2,2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=56.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -2.75862  SlogP: 2.20472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647449  Sterimol/B1: 3.06846  Sterimol/B2: 3.88068  Sterimol/B3: 4.19822
  Sterimol/B4: 4.94099  Sterimol/L: 16.3346 
 
 Surface and Volume Properties
  Accessible surface: 537.13  Positive charged surface: 252.517  Negative charged surface: 146.588  Volume: 281.25
  Hydrophobic surface: 411.943  Hydrophilic surface: 125.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.