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COMGENEX-ZINC06687809

 MMsINC code: MMs01182299
Type: Neutral
Formula: C15H22N2O2S
SMILES:   S1C(C)C(=O)N(CCCNC)C1c1ccccc1OC
InChI:   InChI=1/C15H22N2O2S/c1-11-14(18)17(10-6-9-16-2)15(20-11)12-7-4-5-8-13(12)19-3/h4-5,7-8,11,15-16H,6,9-10H2,1-3H3/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -2.79277  SlogP: 2.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182681  Sterimol/B1: 2.15788  Sterimol/B2: 4.03631  Sterimol/B3: 4.10446
  Sterimol/B4: 9.51368  Sterimol/L: 13.2614 
 
 Surface and Volume Properties
  Accessible surface: 544.772  Positive charged surface: 410.499  Negative charged surface: 134.273  Volume: 292.375
  Hydrophobic surface: 435.393  Hydrophilic surface: 109.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01182300
COMGENEX-ZINC06687809