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NIH-ZINC00006486

 MMsINC code: MMs02520094
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(=O)(=O)(N1CCCNCC1)c1c2c(ccc1)cncc2
InChI:   InChI=1/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -2.03573  SlogP: 1.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10686  Sterimol/B1: 2.53461  Sterimol/B2: 3.54813  Sterimol/B3: 4.15361
  Sterimol/B4: 7.07895  Sterimol/L: 14.2013 
 
 Surface and Volume Properties
  Accessible surface: 474.542  Positive charged surface: 339.856  Negative charged surface: 125.449  Volume: 263.75
  Hydrophobic surface: 390.578  Hydrophilic surface: 83.964
 
 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


MMs02520095
NIH-ZINC00006486