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PUBCHEM-ZINC06072428

 MMsINC code: MMs03525267
Type: Ionized
Formula: C17H21N4S2+
SMILES:   s1cccc1-c1nc(SCC[NH+](C)C)nc(c1)-c1n(ccc1)C
InChI:   InChI=1/C17H20N4S2/c1-20(2)9-11-23-17-18-13(15-6-4-8-21(15)3)12-14(19-17)16-7-5-10-22-16/h4-8,10,12H,9,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.515 g/mol  logS: -4.50332  SlogP: 2.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429485  Sterimol/B1: 2.20787  Sterimol/B2: 2.29403  Sterimol/B3: 4.25613
  Sterimol/B4: 10.798  Sterimol/L: 16.7408 
 
 Surface and Volume Properties
  Accessible surface: 627.218  Positive charged surface: 400.869  Negative charged surface: 226.348  Volume: 341.125
  Hydrophobic surface: 478.957  Hydrophilic surface: 148.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03525266
PUBCHEM-ZINC06072428