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ENAMINE-ZINC00646238

 MMsINC code: MMs01234814
Type: Neutral
Formula: C17H15N5OS2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CSc1n2c(nn1)C=CC=C2
InChI:   InChI=1/C17H15N5OS2/c23-15-14-10-5-1-2-6-11(10)25-16(14)19-12(18-15)9-24-17-21-20-13-7-3-4-8-22(13)17/h3-4,7-8H,1-2,5-6,9H2,(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -5.88787  SlogP: 3.28154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880387  Sterimol/B1: 2.94589  Sterimol/B2: 2.96255  Sterimol/B3: 3.42516
  Sterimol/B4: 5.77444  Sterimol/L: 19.2092 
 
 Surface and Volume Properties
  Accessible surface: 592.629  Positive charged surface: 338.133  Negative charged surface: 254.496  Volume: 322.875
  Hydrophobic surface: 439.347  Hydrophilic surface: 153.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.