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ASINEX-ZINC00205178

 MMsINC code: MMs00091983
Type: Neutral
Formula: C14H17N5O3S
SMILES:   s1nc2cc(NC(=O)N3CCN(CC3)C(OCC)=O)ccc2n1
InChI:   InChI=1/C14H17N5O3S/c1-2-22-14(21)19-7-5-18(6-8-19)13(20)15-10-3-4-11-12(9-10)17-23-16-11/h3-4,9H,2,5-8H2,1H3,(H,15,20)

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Potential Energy
Epot(MMFF94)=53.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.388 g/mol  logS: -2.4514  SlogP: 1.9973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278113  Sterimol/B1: 2.54812  Sterimol/B2: 2.62596  Sterimol/B3: 3.76363
  Sterimol/B4: 6.09516  Sterimol/L: 19.15 
 
 Surface and Volume Properties
  Accessible surface: 571.964  Positive charged surface: 420.201  Negative charged surface: 151.763  Volume: 291.75
  Hydrophobic surface: 360.33  Hydrophilic surface: 211.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.