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ASINEX-ZINC00878204

 MMsINC code: MMs00204724
Type: Neutral
Formula: C18H13N3O4S2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1oc2c(n1)cccc2)C(OC)=O
InChI:   InChI=1/C18H13N3O4S2/c1-24-16(23)10-6-7-12-14(8-10)27-17(19-12)21-15(22)9-26-18-20-11-4-2-3-5-13(11)25-18/h2-8H,9H2,1H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=68.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -7.30304  SlogP: 3.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00191476  Sterimol/B1: 2.37569  Sterimol/B2: 2.37614  Sterimol/B3: 3.46521
  Sterimol/B4: 4.87671  Sterimol/L: 23.6276 
 
 Surface and Volume Properties
  Accessible surface: 664.18  Positive charged surface: 378.88  Negative charged surface: 285.3  Volume: 337.375
  Hydrophobic surface: 461.766  Hydrophilic surface: 202.414
 
 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.