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ASINEX-ZINC04983918

 MMsINC code: MMs00422013
Type: Neutral
Formula: C13H19N3O3S
SMILES:   s1ccnc1NC(=O)CN1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C13H19N3O3S/c1-2-19-12(18)10-4-3-6-16(8-10)9-11(17)15-13-14-5-7-20-13/h5,7,10H,2-4,6,8-9H2,1H3,(H,14,15,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.379 g/mol  logS: -2.00047  SlogP: 1.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340742  Sterimol/B1: 2.54183  Sterimol/B2: 3.63018  Sterimol/B3: 4.14926
  Sterimol/B4: 4.27557  Sterimol/L: 19.199 
 
 Surface and Volume Properties
  Accessible surface: 547.965  Positive charged surface: 396.089  Negative charged surface: 151.876  Volume: 275.25
  Hydrophobic surface: 421.163  Hydrophilic surface: 126.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00422014
ASINEX-ZINC04983918