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ASINEX-ZINC00354857

 MMsINC code: MMs00123326
Type: Neutral
Formula: C16H19N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1n(ncc1)C
InChI:   InChI=1/C16H19N3O3S/c1-3-22-16(21)13-10-6-4-5-7-12(10)23-15(13)18-14(20)11-8-9-17-19(11)2/h8-9H,3-7H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.6006  SlogP: 3.14854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477619  Sterimol/B1: 2.08232  Sterimol/B2: 2.528  Sterimol/B3: 4.70573
  Sterimol/B4: 10.1292  Sterimol/L: 15.0649 
 
 Surface and Volume Properties
  Accessible surface: 580.964  Positive charged surface: 410.523  Negative charged surface: 170.441  Volume: 306.625
  Hydrophobic surface: 475.792  Hydrophilic surface: 105.172
 
 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.