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ENAMINE-ZINC03340333

 MMsINC code: MMs01382736
Type: Neutral
Formula: C24H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2oc3c(ccc4c3cccc4)c2C)cc1
InChI:   InChI=1/C24H21ClN2O4S/c1-16-20-11-6-17-4-2-3-5-21(17)23(20)31-22(16)24(28)26-12-14-27(15-13-26)32(29,30)19-9-7-18(25)8-10-19/h2-11H,12-15H2,1H3

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Potential Energy
Epot(MMFF94)=110.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.961 g/mol  logS: -7.65265  SlogP: 4.69452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767098  Sterimol/B1: 2.15731  Sterimol/B2: 4.13521  Sterimol/B3: 5.24421
  Sterimol/B4: 9.36671  Sterimol/L: 18.6738 
 
 Surface and Volume Properties
  Accessible surface: 707.328  Positive charged surface: 365.278  Negative charged surface: 325.006  Volume: 411.5
  Hydrophobic surface: 626.344  Hydrophilic surface: 80.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.