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ENAMINE-ZINC03305888

 MMsINC code: MMs01361107
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)c1c2n(C=CC=C2)c(CCC(OC)=O)
c1C
InChI:   InChI=1/C25H28N2O5S/c1-18-21(12-13-23(28)32-2)27-16-7-4-11-22(27)24(18)25(29)19-9-8-10-20(17-19)33(30,31)26-14-5-3-6-15-26/h4,7-11,16-17H,3,5-6,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -4.15485  SlogP: 3.80519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508972  Sterimol/B1: 3.81326  Sterimol/B2: 4.00322  Sterimol/B3: 4.54157
  Sterimol/B4: 8.40542  Sterimol/L: 20.6984 
 
 Surface and Volume Properties
  Accessible surface: 753.998  Positive charged surface: 472.743  Negative charged surface: 281.255  Volume: 440.625
  Hydrophobic surface: 627.651  Hydrophilic surface: 126.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.