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PUBCHEM-ZINC03697429

 MMsINC code: MMs03047033
Type: Neutral
Formula: C17H20N4S
SMILES:   S(CCc1nn(c2NCCCCc12)-c1ccc(cc1)C#N)C
InChI:   InChI=1/C17H20N4S/c1-22-11-9-16-15-4-2-3-10-19-17(15)21(20-16)14-7-5-13(12-18)6-8-14/h5-8,19H,2-4,9-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -3.76468  SlogP: 3.39762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1042  Sterimol/B1: 2.102  Sterimol/B2: 2.2368  Sterimol/B3: 4.56193
  Sterimol/B4: 8.69814  Sterimol/L: 17.4667 
 
 Surface and Volume Properties
  Accessible surface: 580.395  Positive charged surface: 361.986  Negative charged surface: 218.41  Volume: 310
  Hydrophobic surface: 429.756  Hydrophilic surface: 150.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.