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PUBCHEM-ZINC02852855

 MMsINC code: MMs02939353
Type: Neutral
Formula: C18H19ClF2N2OS
SMILES:   Clc1cc(NC(=S)Nc2ccc(cc2)C(CC)C)ccc1OC(F)F
InChI:   InChI=1/C18H19ClF2N2OS/c1-3-11(2)12-4-6-13(7-5-12)22-18(25)23-14-8-9-16(15(19)10-14)24-17(20)21/h4-11,17H,3H2,1-2H3,(H2,22,23,25)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.878 g/mol  logS: -7.35681  SlogP: 6.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398103  Sterimol/B1: 2.65304  Sterimol/B2: 2.92423  Sterimol/B3: 4.58082
  Sterimol/B4: 6.6613  Sterimol/L: 17.7791 
 
 Surface and Volume Properties
  Accessible surface: 625.912  Positive charged surface: 326.374  Negative charged surface: 299.539  Volume: 337.375
  Hydrophobic surface: 416.896  Hydrophilic surface: 209.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.