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ASINEX-ZINC00049224

 MMsINC code: MMs00064629
Type: Neutral
Formula: C14H19N3S
SMILES:   S=C1NC2(NN1c1ccccc1)CCCCCC2
InChI:   InChI=1/C14H19N3S/c18-13-15-14(10-6-1-2-7-11-14)16-17(13)12-8-4-3-5-9-12/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -4.42729  SlogP: 2.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111584  Sterimol/B1: 3.6961  Sterimol/B2: 3.76197  Sterimol/B3: 3.76216
  Sterimol/B4: 4.81827  Sterimol/L: 14.2688 
 
 Surface and Volume Properties
  Accessible surface: 475.445  Positive charged surface: 286.952  Negative charged surface: 188.493  Volume: 256
  Hydrophobic surface: 392.502  Hydrophilic surface: 82.943
 
 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: no related molecules available.