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CHEMBRIDGE-ZINC02493807

 MMsINC code: MMs00711025
Type: Ionized
Formula: C13H22NOS+
SMILES:   S(Cc1ccc(OCCCC)cc1)CC[NH3+]
InChI:   InChI=1/C13H21NOS/c1-2-3-9-15-13-6-4-12(5-7-13)11-16-10-8-14/h4-7H,2-3,8-11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.391 g/mol  logS: -3.11187  SlogP: 2.607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027565  Sterimol/B1: 2.83298  Sterimol/B2: 2.87307  Sterimol/B3: 3.74442
  Sterimol/B4: 4.56026  Sterimol/L: 19.3917 
 
 Surface and Volume Properties
  Accessible surface: 538.037  Positive charged surface: 410.828  Negative charged surface: 127.209  Volume: 260.5
  Hydrophobic surface: 396.187  Hydrophilic surface: 141.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00711024
CHEMBRIDGE-ZINC02493807