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ASINEX-ZINC00244683

 MMsINC code: MMs00098201
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O)CC
InChI:   InChI=1/C15H14N4O3S/c1-2-12-17-18-15(23-12)16-11(20)7-8-19-13(21)9-5-3-4-6-10(9)14(19)22/h3-6H,2,7-8H2,1H3,(H,16,18,20)

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Potential Energy
Epot(MMFF94)=33.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -3.94535  SlogP: 1.72527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238098  Sterimol/B1: 3.16442  Sterimol/B2: 3.29309  Sterimol/B3: 3.5418
  Sterimol/B4: 4.95704  Sterimol/L: 19.9694 
 
 Surface and Volume Properties
  Accessible surface: 574.199  Positive charged surface: 323.282  Negative charged surface: 250.917  Volume: 289.125
  Hydrophobic surface: 378.294  Hydrophilic surface: 195.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.