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ACROSORGANICS-ZINC00402992

 MMsINC code: MMs00007579
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(=O)(=O)(N1CCNCC1C)c1c2c(ccc1)cncc2
InChI:   InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -2.16117  SlogP: 1.2172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114921  Sterimol/B1: 2.3011  Sterimol/B2: 2.80681  Sterimol/B3: 4.60686
  Sterimol/B4: 7.53769  Sterimol/L: 12.4179 
 
 Surface and Volume Properties
  Accessible surface: 461.859  Positive charged surface: 319.159  Negative charged surface: 135.204  Volume: 261.625
  Hydrophobic surface: 352.4  Hydrophilic surface: 109.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00007580
ACROSORGANICS-ZINC00402992