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ENAMINE-ZINC03262298

 MMsINC code: MMs01337470
Type: Neutral
Formula: C25H21Cl2FN2O5S
SMILES:   Clc1cc(NC(=O)COC(=O)CC2N(S(=O)(=O)c3ccc(F)cc3)CCc3c2cccc3)cc
c1Cl
InChI:   InChI=1/C25H21Cl2FN2O5S/c26-21-10-7-18(13-22(21)27)29-24(31)15-35-25(32)14-23-20-4-2-1-3-16(20)11-12-30(23)36(33,34)19-8-5-17(28)6-9-19/h1-10,13,23H,11-12,14-15H2,(H,29,31)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=125.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.422 g/mol  logS: -7.30029  SlogP: 5.08807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105294  Sterimol/B1: 2.51743  Sterimol/B2: 3.93147  Sterimol/B3: 4.26908
  Sterimol/B4: 11.6419  Sterimol/L: 17.8268 
 
 Surface and Volume Properties
  Accessible surface: 778.67  Positive charged surface: 358.531  Negative charged surface: 420.139  Volume: 451.5
  Hydrophobic surface: 662.883  Hydrophilic surface: 115.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.