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ASINEX-ZINC03084356

 MMsINC code: MMs00285569
Type: Neutral
Formula: C15H17N3O4S
SMILES:   s1ccnc1NC(=O)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H17N3O4S/c1-21-11-4-3-10(9-12(11)22-2)5-6-16-13(19)14(20)18-15-17-7-8-23-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,19)(H,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.384 g/mol  logS: -3.16104  SlogP: 1.45767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344615  Sterimol/B1: 2.22178  Sterimol/B2: 2.78434  Sterimol/B3: 3.97136
  Sterimol/B4: 7.28933  Sterimol/L: 20.1553 
 
 Surface and Volume Properties
  Accessible surface: 606.735  Positive charged surface: 420.932  Negative charged surface: 185.803  Volume: 300.625
  Hydrophobic surface: 454.249  Hydrophilic surface: 152.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.