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ENAMINE-ZINC03274267

 MMsINC code: MMs01344444
Type: Neutral
Formula: C14H15N5OS2
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CSc1[nH]ncn1)C
InChI:   InChI=1/C14H15N5OS2/c1-7-2-3-8-9(4-7)22-13-11(8)12(20)17-10(18-13)5-21-14-15-6-16-19-14/h6-7H,2-5H2,1H3,(H,15,16,19)(H,17,18,20)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.44 g/mol  logS: -5.77647  SlogP: 2.55664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135046  Sterimol/B1: 2.80448  Sterimol/B2: 3.09136  Sterimol/B3: 3.39967
  Sterimol/B4: 5.40655  Sterimol/L: 18.4341 
 
 Surface and Volume Properties
  Accessible surface: 548.427  Positive charged surface: 360.05  Negative charged surface: 188.378  Volume: 290
  Hydrophobic surface: 295.283  Hydrophilic surface: 253.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.