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PUBCHEM-ZINC01009335

MMsINC code: MMs02756012

Type: Neutral
Formula: C20H22ClFN2OS
SMILES:   Clc1cc2CC(N3CCN(CC3)CCO)c3c(Sc2cc1)c(F)ccc3
InChI:   InChI=1/C20H22ClFN2OS/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25/h1-5,12,18,25H,6-11,13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.926 g/mol  logS: -5.15892  SlogP: 3.93287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878173  Sterimol/B1: 2.32706  Sterimol/B2: 2.74059  Sterimol/B3: 5.0062
  Sterimol/B4: 10.6029  Sterimol/L: 15.4942 
 
 Surface and Volume Properties
  Accessible surface: 606.819  Positive charged surface: 361.045  Negative charged surface: 245.774  Volume: 355.25
  Hydrophobic surface: 527.593  Hydrophilic surface: 79.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02756013
PUBCHEM-ZINC01009335