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PUBCHEM-ZINC01135982

 MMsINC code: MMs02777017
Type: Neutral
Formula: C21H18ClNO4S2
SMILES:   Clc1cc(N2C(=O)/C(/SC2=S)=C\c2cc(CC=C)c(O)c(OC)c2)ccc1OC
InChI:   InChI=1/C21H18ClNO4S2/c1-4-5-13-8-12(9-17(27-3)19(13)24)10-18-20(25)23(21(28)29-18)14-6-7-16(26-2)15(22)11-14/h4,6-11,24H,1,5H2,2-3H3/b18-10-

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Potential Energy
Epot(MMFF94)=152.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.963 g/mol  logS: -7.69307  SlogP: 5.19707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361337  Sterimol/B1: 3.85369  Sterimol/B2: 4.07915  Sterimol/B3: 4.74248
  Sterimol/B4: 7.55184  Sterimol/L: 19.5105 
 
 Surface and Volume Properties
  Accessible surface: 696.626  Positive charged surface: 390.671  Negative charged surface: 305.955  Volume: 392.25
  Hydrophobic surface: 481.384  Hydrophilic surface: 215.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.