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OTAVA-ZINC00941413

 MMsINC code: MMs02556789
Type: Neutral
Formula: C20H13ClFN3O2S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc(cc3C2=O)-c2ccccc2)ccc1F
InChI:   InChI=1/C20H13ClFN3O2S/c21-15-8-13(6-7-16(15)22)24-18(26)10-25-11-23-19-14(20(25)27)9-17(28-19)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=79.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.86 g/mol  logS: -7.36763  SlogP: 4.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446964  Sterimol/B1: 3.43435  Sterimol/B2: 3.44414  Sterimol/B3: 4.00741
  Sterimol/B4: 6.00328  Sterimol/L: 20.9443 
 
 Surface and Volume Properties
  Accessible surface: 646.293  Positive charged surface: 288.249  Negative charged surface: 358.044  Volume: 349.375
  Hydrophobic surface: 534.579  Hydrophilic surface: 111.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.