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ENAMINE-ZINC03338209

 MMsINC code: MMs01381272
Type: Neutral
Formula: C21H20N2O5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN1S(=O)(=O)c2c3c(cccc13)ccc2
InChI:   InChI=1/C21H20N2O5S2/c1-4-28-21(25)18-12(2)13(3)29-20(18)22-17(24)11-23-15-9-5-7-14-8-6-10-16(19(14)15)30(23,26)27/h5-10H,4,11H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -6.49892  SlogP: 3.84224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998854  Sterimol/B1: 2.35946  Sterimol/B2: 4.16172  Sterimol/B3: 5.71878
  Sterimol/B4: 10.0193  Sterimol/L: 17.1548 
 
 Surface and Volume Properties
  Accessible surface: 699.556  Positive charged surface: 371.684  Negative charged surface: 317.006  Volume: 384
  Hydrophobic surface: 547.235  Hydrophilic surface: 152.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.