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LOPAC-ZINC00391115

 MMsINC code: MMs02125386
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(=O)(=O)(N1CC(NCC1)C)c1c2c(ccc1)cncc2
InChI:   InChI=1/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9452 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: 0.17143  Sterimol/B1: 2.3717  Sterimol/B2: 3.8456  Sterimol/B3: 4.90566
  Sterimol/B4: 5.98868  Sterimol/L: 12.9549 
 
 Surface and Volume Properties
  Accessible surface: 480.602  Positive charged surface: 325.433  Negative charged surface: 145.062  Volume: 264.75
  Hydrophobic surface: 368.793  Hydrophilic surface: 111.809
 
 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


MMs02125387
LOPAC-ZINC00391115