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ENAMINE-ZINC03196133

 MMsINC code: MMs01302953
Type: Neutral
Formula: C24H21Cl2N3O4S2
SMILES:   ClCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1cc(-c2sc3c(n2)cccc3)c(O)cc1
)CCCl
InChI:   InChI=1/C24H21Cl2N3O4S2/c25-11-13-29(14-12-26)35(32,33)18-8-5-16(6-9-18)23(31)27-17-7-10-21(30)19(15-17)24-28-20-3-1-2-4-22(20)34-24/h1-10,15,30H,11-14H2,(H,27,31)

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Potential Energy
Epot(MMFF94)=111.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.487 g/mol  logS: -7.80781  SlogP: 5.3895  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0295683  Sterimol/B1: 3.549  Sterimol/B2: 4.26444  Sterimol/B3: 5.44547
  Sterimol/B4: 7.84037  Sterimol/L: 23.3046 
 
 Surface and Volume Properties
  Accessible surface: 801.819  Positive charged surface: 371.146  Negative charged surface: 430.673  Volume: 462.75
  Hydrophobic surface: 509.902  Hydrophilic surface: 291.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.