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IBS-ZINC02239801

 MMsINC code: MMs01812928
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C(CC)C
InChI:   InChI=1/C20H21N3O5S/c1-3-12(2)23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-12,24H,3H2,1-2H3,(H,22,25)(H2,21,27,28)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=90.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.8721  SlogP: 2.3869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168025  Sterimol/B1: 2.73729  Sterimol/B2: 3.02011  Sterimol/B3: 6.34261
  Sterimol/B4: 8.0737  Sterimol/L: 15.8111 
 
 Surface and Volume Properties
  Accessible surface: 627.963  Positive charged surface: 345.567  Negative charged surface: 282.397  Volume: 362.625
  Hydrophobic surface: 412.531  Hydrophilic surface: 215.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01812929
IBS-ZINC02239801