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ASINEX-ZINC04520040

 MMsINC code: MMs00347896
Type: Neutral
Formula: C15H15N3O3S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C2OCCC2)ccc1
InChI:   InChI=1/C15H15N3O3S/c19-13(18-15-16-6-8-22-15)10-3-1-4-11(9-10)17-14(20)12-5-2-7-21-12/h1,3-4,6,8-9,12H,2,5,7H2,(H,17,20)(H,16,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.72335  SlogP: 2.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241359  Sterimol/B1: 2.51362  Sterimol/B2: 3.23694  Sterimol/B3: 3.48776
  Sterimol/B4: 7.95769  Sterimol/L: 17.7963 
 
 Surface and Volume Properties
  Accessible surface: 551.874  Positive charged surface: 345.5  Negative charged surface: 206.374  Volume: 281.25
  Hydrophobic surface: 429.245  Hydrophilic surface: 122.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.