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ASINEX-ZINC00223235

 MMsINC code: MMs00093958
Type: Neutral
Formula: C15H21N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2N(CC)CC)C
InChI:   InChI=1/C15H21N3S/c1-4-18(5-2)14-13-11-8-6-7-9-12(11)19-15(13)17-10(3)16-14/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.42 g/mol  logS: -4.52686  SlogP: 3.72466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211526  Sterimol/B1: 2.3725  Sterimol/B2: 4.16391  Sterimol/B3: 6.11785
  Sterimol/B4: 6.60077  Sterimol/L: 12.7794 
 
 Surface and Volume Properties
  Accessible surface: 495.304  Positive charged surface: 342.332  Negative charged surface: 151.85  Volume: 275.875
  Hydrophobic surface: 410.315  Hydrophilic surface: 84.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.