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ASINEX-ZINC00917433

 MMsINC code: MMs00219267
Type: Neutral
Formula: C21H21ClF3N5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2CC)CNc2cc(ccc2)C(F)(F)F)C)ccc1
InChI:   InChI=1/C21H21ClF3N5OS/c1-3-30-18(12-26-16-8-4-6-14(10-16)21(23,24)25)28-29-20(30)32-13(2)19(31)27-17-9-5-7-15(22)11-17/h4-11,13,26H,3,12H2,1-2H3,(H,27,31)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.946 g/mol  logS: -7.3384  SlogP: 6.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421399  Sterimol/B1: 1.969  Sterimol/B2: 2.48891  Sterimol/B3: 5.71133
  Sterimol/B4: 8.84273  Sterimol/L: 22.2949 
 
 Surface and Volume Properties
  Accessible surface: 759.368  Positive charged surface: 349.305  Negative charged surface: 410.063  Volume: 412.875
  Hydrophobic surface: 499.823  Hydrophilic surface: 259.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.