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ASINEX-ZINC01355811

 MMsINC code: MMs00244202
Type: Neutral
Formula: C22H21N3O3S2
SMILES:   s1cc(nc1NC(=O)C1CCC1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C22H21N3O3S2/c26-21(15-5-4-6-15)24-22-23-19(14-29-22)16-9-10-20-17(13-16)11-12-25(20)30(27,28)18-7-2-1-3-8-18/h1-3,7-10,13-15H,4-6,11-12H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=90.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.56 g/mol  logS: -6.19889  SlogP: 4.30007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04019  Sterimol/B1: 2.2603  Sterimol/B2: 3.14068  Sterimol/B3: 6.03547
  Sterimol/B4: 6.81291  Sterimol/L: 20.9382 
 
 Surface and Volume Properties
  Accessible surface: 693.307  Positive charged surface: 264.848  Negative charged surface: 258.79  Volume: 393.25
  Hydrophobic surface: 585.044  Hydrophilic surface: 108.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.