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CHEMDIV-ZINC04884201

 MMsINC code: MMs00960779
Type: Ionized
Formula: C21H23N2O5S-
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc2CCN(c2cc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C21H24N2O5S/c1-13-10-14(2)21(15(3)11-13)22-29(27,28)17-4-5-18-16(12-17)8-9-23(18)19(24)6-7-20(25)26/h4-5,10-12,22H,6-9H2,1-3H3,(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -4.14168  SlogP: 1.83183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108459  Sterimol/B1: 1.969  Sterimol/B2: 4.39268  Sterimol/B3: 4.88734
  Sterimol/B4: 9.68696  Sterimol/L: 18.4415 
 
 Surface and Volume Properties
  Accessible surface: 646.117  Positive charged surface: 381.892  Negative charged surface: 264.226  Volume: 381.25
  Hydrophobic surface: 446.088  Hydrophilic surface: 200.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00960778
CHEMDIV-ZINC04884201