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PUBCHEM-ZINC03677256

 MMsINC code: MMs03039320
Type: Ionized
Formula: C14H23N2OS+
SMILES:   S(C)c1ccc(cc1C(O)CN1CC[NH2+]CC1)C
InChI:   InChI=1/C14H22N2OS/c1-11-3-4-14(18-2)12(9-11)13(17)10-16-7-5-15-6-8-16/h3-4,9,13,15,17H,5-8,10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.417 g/mol  logS: -2.4405  SlogP: 0.72482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883861  Sterimol/B1: 2.35319  Sterimol/B2: 3.15674  Sterimol/B3: 3.58603
  Sterimol/B4: 8.36968  Sterimol/L: 14.4223 
 
 Surface and Volume Properties
  Accessible surface: 519.848  Positive charged surface: 383.767  Negative charged surface: 136.08  Volume: 277
  Hydrophobic surface: 399.614  Hydrophilic surface: 120.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03039319
PUBCHEM-ZINC03677256