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IBS-ZINC02251422

 MMsINC code: MMs01815450
Type: Neutral
Formula: C15H18N2OS
SMILES:   S1CCN(CC1)C(C(=O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C15H18N2OS/c1-11(17-6-8-19-9-7-17)15(18)13-10-16-14-5-3-2-4-12(13)14/h2-5,10-11,16H,6-9H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.34551  SlogP: 2.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761126  Sterimol/B1: 2.16144  Sterimol/B2: 2.42837  Sterimol/B3: 4.61804
  Sterimol/B4: 6.33883  Sterimol/L: 15.0206 
 
 Surface and Volume Properties
  Accessible surface: 497.895  Positive charged surface: 310.517  Negative charged surface: 181.972  Volume: 268.25
  Hydrophobic surface: 376.594  Hydrophilic surface: 121.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01815451
IBS-ZINC02251422