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NCID-ZINC04558921

 MMsINC code: MMs02391360
Type: Tautomer
Formula: C18H20N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1N(CCC1)C)cccc2
InChI:   InChI=1/C18H20N2S/c1-19-12-6-7-14(19)13-20-15-8-2-4-10-17(15)21-18-11-5-3-9-16(18)20/h2-5,8-11,14H,6-7,12-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -4.19047  SlogP: 4.3835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220741  Sterimol/B1: 2.11693  Sterimol/B2: 3.2983  Sterimol/B3: 5.49298
  Sterimol/B4: 8.79421  Sterimol/L: 12.2654 
 
 Surface and Volume Properties
  Accessible surface: 508.028  Positive charged surface: 330.298  Negative charged surface: 177.73  Volume: 296.25
  Hydrophobic surface: 466.058  Hydrophilic surface: 41.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02391359
NCID-ZINC04558921