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ASINEX-ZINC00347433

 MMsINC code: MMs00122002
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S=C(NC(=O)c1cccnc1)N1CCOCC1
InChI:   InChI=1/C11H13N3O2S/c15-10(9-2-1-3-12-8-9)13-11(17)14-4-6-16-7-5-14/h1-3,8H,4-7H2,(H,13,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.15879  SlogP: 0.4285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351679  Sterimol/B1: 2.86512  Sterimol/B2: 3.34902  Sterimol/B3: 4.54857
  Sterimol/B4: 4.79601  Sterimol/L: 14.2431 
 
 Surface and Volume Properties
  Accessible surface: 448.876  Positive charged surface: 315.225  Negative charged surface: 133.651  Volume: 225.25
  Hydrophobic surface: 330.618  Hydrophilic surface: 118.258
 
 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.