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ASINEX-ZINC00798440

 MMsINC code: MMs00168958
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCCc1ccccc1)NC2=O
InChI:   InChI=1/C20H21N3O2S2/c24-16(21-11-10-13-6-2-1-3-7-13)12-26-20-22-18(25)17-14-8-4-5-9-15(14)27-19(17)23-20/h1-3,6-7H,4-5,8-12H2,(H,21,24)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=34.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.29505  SlogP: 3.44981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199209  Sterimol/B1: 3.61603  Sterimol/B2: 3.62949  Sterimol/B3: 4.37996
  Sterimol/B4: 5.06583  Sterimol/L: 22.5935 
 
 Surface and Volume Properties
  Accessible surface: 679.675  Positive charged surface: 420.818  Negative charged surface: 258.857  Volume: 365.875
  Hydrophobic surface: 519.201  Hydrophilic surface: 160.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.