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PUBCHEM-ZINC06437055

 MMsINC code: MMs03727429
Type: Neutral
Formula: C11H14N4S2
SMILES:   s1ccnc1-c1nc(SCCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.393 g/mol  logS: -3.33286  SlogP: 2.2538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207628  Sterimol/B1: 2.39199  Sterimol/B2: 3.70624  Sterimol/B3: 3.77325
  Sterimol/B4: 4.95539  Sterimol/L: 17.4193 
 
 Surface and Volume Properties
  Accessible surface: 504.334  Positive charged surface: 356.782  Negative charged surface: 147.551  Volume: 246.25
  Hydrophobic surface: 408.057  Hydrophilic surface: 96.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03727430
PUBCHEM-ZINC06437055