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ANALYTICONDISCOVERY-ZINC08296866

 MMsINC code: MMs00039598
Type: Neutral
Formula: C21H19F2N3O3S
SMILES:   S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(F)cc1F)C
InChI:   InChI=1/C21H19F2N3O3S/c1-30-10-18(27)24-17-6-7-26-19(17)20(28)25-16-5-2-11(8-14(16)21(26)29)13-4-3-12(22)9-15(13)23/h2-5,8-9,17,19H,6-7,10H2,1H3,(H,24,27)(H,25,28)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.463 g/mol  logS: -6.30735  SlogP: 2.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901489  Sterimol/B1: 2.16775  Sterimol/B2: 4.36543  Sterimol/B3: 4.40666
  Sterimol/B4: 7.92492  Sterimol/L: 19.9355 
 
 Surface and Volume Properties
  Accessible surface: 678.213  Positive charged surface: 373.602  Negative charged surface: 299.315  Volume: 372.75
  Hydrophobic surface: 505.832  Hydrophilic surface: 172.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.