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PUBCHEM-ZINC05687040

 MMsINC code: MMs03348405
Type: Ionized
Formula: C14H20N3OS+
SMILES:   S(CC[NH+]1CCCC1)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C14H19N3OS/c1-18-11-4-5-12-13(10-11)16-14(15-12)19-9-8-17-6-2-3-7-17/h4-5,10H,2-3,6-9H2,1H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.4 g/mol  logS: -3.90398  SlogP: 1.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228659  Sterimol/B1: 3.01736  Sterimol/B2: 3.13382  Sterimol/B3: 3.27532
  Sterimol/B4: 5.07565  Sterimol/L: 18.9184 
 
 Surface and Volume Properties
  Accessible surface: 542.921  Positive charged surface: 410.335  Negative charged surface: 132.585  Volume: 276
  Hydrophobic surface: 419.147  Hydrophilic surface: 123.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03348404
PUBCHEM-ZINC05687040