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CHEMBLOCK-ZINC04580385

 MMsINC code: MMs00558982
Type: Neutral
Formula: C20H28ClNO4S
SMILES:   Clc1cc(OC)c(S(=O)(=O)NCCC23CC4CC(C2)CC(C3)C4)cc1OC
InChI:   InChI=1/C20H28ClNO4S/c1-25-17-9-19(18(26-2)8-16(17)21)27(23,24)22-4-3-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3/t13-,14+,15-,20+

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Potential Energy
Epot(MMFF94)=73.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.966 g/mol  logS: -6.91775  SlogP: 4.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987553  Sterimol/B1: 3.20251  Sterimol/B2: 3.95388  Sterimol/B3: 5.46826
  Sterimol/B4: 6.02523  Sterimol/L: 16.8408 
 
 Surface and Volume Properties
  Accessible surface: 609.674  Positive charged surface: 408.325  Negative charged surface: 201.349  Volume: 368.5
  Hydrophobic surface: 518.054  Hydrophilic surface: 91.62
 
 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.