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ASINEX-ZINC00905391

 MMsINC code: MMs00214661
Type: Neutral
Formula: C14H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N)n1C1CCCCC1
InChI:   InChI=1/C14H18N4OS2/c15-12(19)9-21-14-17-16-13(11-7-4-8-20-11)18(14)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.457 g/mol  logS: -5.55844  SlogP: 3.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839078  Sterimol/B1: 2.65825  Sterimol/B2: 3.592  Sterimol/B3: 3.71875
  Sterimol/B4: 8.83656  Sterimol/L: 15.9108 
 
 Surface and Volume Properties
  Accessible surface: 532.943  Positive charged surface: 326.182  Negative charged surface: 206.761  Volume: 291
  Hydrophobic surface: 369.231  Hydrophilic surface: 163.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.