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ASINEX-ZINC01365910

 MMsINC code: MMs00248740
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1cc(nc1NC(=O)Cc1ccccc1)-c1cc2CC(N(S(=O)(=O)C)c2cc1)C
InChI:   InChI=1/C21H21N3O3S2/c1-14-10-17-12-16(8-9-19(17)24(14)29(2,26)27)18-13-28-21(22-18)23-20(25)11-15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,22,23,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=96.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.70753  SlogP: 3.70184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287492  Sterimol/B1: 2.53175  Sterimol/B2: 2.85988  Sterimol/B3: 4.5083
  Sterimol/B4: 6.66605  Sterimol/L: 21.4543 
 
 Surface and Volume Properties
  Accessible surface: 687.58  Positive charged surface: 382.744  Negative charged surface: 304.836  Volume: 381.25
  Hydrophobic surface: 558.51  Hydrophilic surface: 129.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.