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ASINEX-ZINC00903118

 MMsINC code: MMs00213518
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1c2CCCCc2sc1
InChI:   InChI=1/C18H20N2O2S2/c19-16(21)15-11-6-2-4-8-14(11)24-18(15)20-17(22)12-9-23-13-7-3-1-5-10(12)13/h9H,1-8H2,(H2,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -5.40337  SlogP: 3.91828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259631  Sterimol/B1: 2.90094  Sterimol/B2: 3.23655  Sterimol/B3: 3.24611
  Sterimol/B4: 6.76306  Sterimol/L: 17.169 
 
 Surface and Volume Properties
  Accessible surface: 586.832  Positive charged surface: 381.991  Negative charged surface: 204.841  Volume: 327
  Hydrophobic surface: 470.867  Hydrophilic surface: 115.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.