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ENAMINE-ZINC02619004

 MMsINC code: MMs01254114
Type: Neutral
Formula: C18H13ClN2O4S
SMILES:   Clc1cc(ccc1)C(=O)C(Sc1oc(nn1)-c1cc2OCOc2cc1)C
InChI:   InChI=1/C18H13ClN2O4S/c1-10(16(22)11-3-2-4-13(19)7-11)26-18-21-20-17(25-18)12-5-6-14-15(8-12)24-9-23-14/h2-8,10H,9H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.831 g/mol  logS: -8.0909  SlogP: 4.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021673  Sterimol/B1: 2.17443  Sterimol/B2: 4.02286  Sterimol/B3: 4.47695
  Sterimol/B4: 5.73924  Sterimol/L: 20.144 
 
 Surface and Volume Properties
  Accessible surface: 612.876  Positive charged surface: 290.49  Negative charged surface: 322.386  Volume: 327.75
  Hydrophobic surface: 417.481  Hydrophilic surface: 195.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.