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NCID-ZINC05161452

 MMsINC code: MMs02445592
Type: Neutral
Formula: C18H18Cl2N2O6S
SMILES:   Clc1cc(SCC(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)=O)ccc1Cl
InChI:   InChI=1/C18H18Cl2N2O6S/c1-9-6-22(18(26)21-17(9)25)15-5-13(23)14(28-15)7-27-16(24)8-29-10-2-3-11(19)12(20)4-10/h2-4,6,13-15,23H,5,7-8H2,1H3,(H,21,25,26)/t13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.322 g/mol  logS: -5.18794  SlogP: 2.5602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533688  Sterimol/B1: 2.20912  Sterimol/B2: 2.37198  Sterimol/B3: 6.07144
  Sterimol/B4: 8.96782  Sterimol/L: 19.6898 
 
 Surface and Volume Properties
  Accessible surface: 704.915  Positive charged surface: 359.85  Negative charged surface: 345.065  Volume: 376.125
  Hydrophobic surface: 474.788  Hydrophilic surface: 230.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.