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PUBCHEM-ZINC06095662

 MMsINC code: MMs03541743
Type: Neutral
Formula: C11H17N3S
SMILES:   S(\C(=N/c1ccccc1)\N)CCCCN
InChI:   InChI=1/C11H17N3S/c12-8-4-5-9-15-11(13)14-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.344 g/mol  logS: -2.93047  SlogP: 2.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564013  Sterimol/B1: 2.40612  Sterimol/B2: 3.32234  Sterimol/B3: 3.37508
  Sterimol/B4: 6.80517  Sterimol/L: 15.0904 
 
 Surface and Volume Properties
  Accessible surface: 475.095  Positive charged surface: 334.142  Negative charged surface: 140.953  Volume: 228
  Hydrophobic surface: 319.556  Hydrophilic surface: 155.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03541744
PUBCHEM-ZINC06095662