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IBS-ZINC05254778

 MMsINC code: MMs01935339
Type: Neutral
Formula: C14H18N2OS
SMILES:   S1CCN(CC1)CC(O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2OS/c17-14(10-16-5-7-18-8-6-16)12-9-15-13-4-2-1-3-11(12)13/h1-4,9,14-15,17H,5-8,10H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.377 g/mol  logS: -2.48441  SlogP: 2.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782301  Sterimol/B1: 2.56159  Sterimol/B2: 3.24783  Sterimol/B3: 3.66729
  Sterimol/B4: 6.6527  Sterimol/L: 14.406 
 
 Surface and Volume Properties
  Accessible surface: 485.618  Positive charged surface: 316.008  Negative charged surface: 164.425  Volume: 257.5
  Hydrophobic surface: 358.87  Hydrophilic surface: 126.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01935340
IBS-ZINC05254778