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CHEMBRIDGE-ZINC00124417

 MMsINC code: MMs00589847
Type: Neutral
Formula: C15H21N3S
SMILES:   s1c2CCCCc2c2c1ncnc2NCCC(C)C
InChI:   InChI=1/C15H21N3S/c1-10(2)7-8-16-14-13-11-5-3-4-6-12(11)19-15(13)18-9-17-14/h9-10H,3-8H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.42 g/mol  logS: -5.30862  SlogP: 4.02804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423531  Sterimol/B1: 2.50564  Sterimol/B2: 2.81812  Sterimol/B3: 3.66057
  Sterimol/B4: 8.22947  Sterimol/L: 14.5521 
 
 Surface and Volume Properties
  Accessible surface: 518.83  Positive charged surface: 375.699  Negative charged surface: 138  Volume: 277.25
  Hydrophobic surface: 400.704  Hydrophilic surface: 118.126
 
 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.