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ENAMINE-ZINC03515927

 MMsINC code: MMs01486043
Type: Ionized
Formula: C18H13ClNO6S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O
InChI:   InChI=1/C18H13ClNO6S/c1-10-2-4-13-12(8-17(21)26-15(13)6-10)9-25-18(22)11-3-5-14(19)16(7-11)27(20,23)24/h2-8H,9H2,1H3,(H-,20,23,24)/q-1

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Potential Energy
Epot(MMFF94)=70.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.822 g/mol  logS: -6.41587  SlogP: 2.77942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109247  Sterimol/B1: 2.93038  Sterimol/B2: 3.53465  Sterimol/B3: 3.70352
  Sterimol/B4: 6.69056  Sterimol/L: 18.9888 
 
 Surface and Volume Properties
  Accessible surface: 615.335  Positive charged surface: 251.433  Negative charged surface: 363.903  Volume: 332.75
  Hydrophobic surface: 399.953  Hydrophilic surface: 215.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs01486042
ENAMINE-ZINC03515927