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ENAMINE-ZINC03344747

 MMsINC code: MMs01385460
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC1=CC(Oc2c1cc1CCCc1c2)=O)c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C27H26N2O4S/c30-27-17-23(25-15-21-6-3-7-22(21)16-26(25)33-27)18-28-10-12-29(13-11-28)34(31,32)24-9-8-19-4-1-2-5-20(19)14-24/h1-2,4-5,8-9,14-17H,3,6-7,10-13,18H2

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Potential Energy
Epot(MMFF94)=120.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -7.77412  SlogP: 3.63734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682363  Sterimol/B1: 2.72882  Sterimol/B2: 5.07458  Sterimol/B3: 6.21251
  Sterimol/B4: 6.88474  Sterimol/L: 19.3653 
 
 Surface and Volume Properties
  Accessible surface: 728.227  Positive charged surface: 436.645  Negative charged surface: 281.606  Volume: 436.75
  Hydrophobic surface: 601.298  Hydrophilic surface: 126.929
 
 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: 0
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Ions/Tautomers related molecules


MMs01385461
ENAMINE-ZINC03344747