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IBS-ZINC05070527

 MMsINC code: MMs01921112
Type: Neutral
Formula: C15H20N2O2S
SMILES:   S1CCN(CC1)CC(O)c1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C15H20N2O2S/c1-19-11-2-3-14-12(8-11)13(9-16-14)15(18)10-17-4-6-20-7-5-17/h2-3,8-9,15-16,18H,4-7,10H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -2.53479  SlogP: 2.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748272  Sterimol/B1: 2.5686  Sterimol/B2: 3.24061  Sterimol/B3: 3.65512
  Sterimol/B4: 7.86167  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 527.551  Positive charged surface: 370.593  Negative charged surface: 151.675  Volume: 282.75
  Hydrophobic surface: 389.075  Hydrophilic surface: 138.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01921113
IBS-ZINC05070527