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PUBCHEM-ZINC03730775

 MMsINC code: MMs03060985
Type: Ionized
Formula: C14H19N2S2+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1ccsc1)C
InChI:   InChI=1/C14H18N2S2/c1-11-8-13(18-9-11)14(12-2-7-17-10-12)16-5-3-15-4-6-16/h2,7-10,14-15H,3-6H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.452 g/mol  logS: -2.53651  SlogP: 1.79102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155072  Sterimol/B1: 2.95047  Sterimol/B2: 4.05846  Sterimol/B3: 4.40751
  Sterimol/B4: 7.80987  Sterimol/L: 13.3115 
 
 Surface and Volume Properties
  Accessible surface: 505.575  Positive charged surface: 320.254  Negative charged surface: 185.321  Volume: 274
  Hydrophobic surface: 464.025  Hydrophilic surface: 41.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03060984
PUBCHEM-ZINC03730775