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ASINEX-ZINC00798438

 MMsINC code: MMs00168956
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N(CC)CC)NC2=O
InChI:   InChI=1/C16H21N3O2S2/c1-3-19(4-2)12(20)9-22-16-17-14(21)13-10-7-5-6-8-11(10)23-15(13)18-16/h3-9H2,1-2H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -5.01411  SlogP: 2.95934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314012  Sterimol/B1: 2.09179  Sterimol/B2: 2.48687  Sterimol/B3: 4.59054
  Sterimol/B4: 7.03761  Sterimol/L: 18.1586 
 
 Surface and Volume Properties
  Accessible surface: 587.745  Positive charged surface: 383.387  Negative charged surface: 204.358  Volume: 322.375
  Hydrophobic surface: 406.532  Hydrophilic surface: 181.213
 
 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.