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ASINEX-ZINC01368152

 MMsINC code: MMs00249821
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)Nc1ccccc1OC)NC2=O)C
InChI:   InChI=1/C20H21N3O3S2/c1-11-7-8-12-15(9-11)28-19-17(12)18(25)22-20(23-19)27-10-16(24)21-13-5-3-4-6-14(13)26-2/h3-6,11H,7-10H2,1-2H3,(H,21,24)(H,22,23,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.85514  SlogP: 3.98424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129607  Sterimol/B1: 2.82751  Sterimol/B2: 3.23258  Sterimol/B3: 3.71481
  Sterimol/B4: 6.75818  Sterimol/L: 21.4012 
 
 Surface and Volume Properties
  Accessible surface: 679.382  Positive charged surface: 445.538  Negative charged surface: 233.844  Volume: 371.875
  Hydrophobic surface: 499.842  Hydrophilic surface: 179.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.