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PUBCHEM-ZINC06437055

 MMsINC code: MMs03727430
Type: Ionized
Formula: C11H15N4S2+
SMILES:   s1ccnc1-c1nc(SCC[NH+](C)C)ncc1
InChI:   InChI=1/C11H14N4S2/c1-15(2)6-8-17-11-13-4-3-9(14-11)10-12-5-7-16-10/h3-5,7H,6,8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.401 g/mol  logS: -3.30847  SlogP: 0.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230104  Sterimol/B1: 2.46899  Sterimol/B2: 3.47313  Sterimol/B3: 3.67758
  Sterimol/B4: 5.06427  Sterimol/L: 17.3079 
 
 Surface and Volume Properties
  Accessible surface: 508.09  Positive charged surface: 362.549  Negative charged surface: 145.541  Volume: 251
  Hydrophobic surface: 357.473  Hydrophilic surface: 150.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03727429
PUBCHEM-ZINC06437055