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CHEMDIV-ZINC04315594

 MMsINC code: MMs00933604
Type: Neutral
Formula: C21H22ClNO4S
SMILES:   Clc1cc2C3CC(Oc2cc1)(N(C)C(=O)C3S(=O)(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C21H22ClNO4S/c1-12-5-7-15(9-13(12)2)28(25,26)19-17-11-21(3,23(4)20(19)24)27-18-8-6-14(22)10-16(17)18/h5-10,17,19H,11H2,1-4H3/t17-,19-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.929 g/mol  logS: -5.91121  SlogP: 3.85364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137692  Sterimol/B1: 2.8307  Sterimol/B2: 4.44715  Sterimol/B3: 5.75361
  Sterimol/B4: 7.54175  Sterimol/L: 14.9262 
 
 Surface and Volume Properties
  Accessible surface: 617.698  Positive charged surface: 331.776  Negative charged surface: 285.921  Volume: 370.5
  Hydrophobic surface: 534.272  Hydrophilic surface: 83.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.