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NCID-ZINC01635802

 MMsINC code: MMs02279470
Type: Neutral
Formula: C26H25NO3S
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C26H25NO3S/c1-16-19-8-5-6-10-21(19)23(15-31-14-13-24(26(29)30)27-17(2)28)22-12-11-18-7-3-4-9-20(18)25(16)22/h3-12,24H,13-15H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=150.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.556 g/mol  logS: -8.83542  SlogP: 5.93362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730103  Sterimol/B1: 4.18499  Sterimol/B2: 4.8607  Sterimol/B3: 5.92038
  Sterimol/B4: 7.46352  Sterimol/L: 17.2425 
 
 Surface and Volume Properties
  Accessible surface: 720.359  Positive charged surface: 392.771  Negative charged surface: 301.064  Volume: 417.25
  Hydrophobic surface: 560.298  Hydrophilic surface: 160.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02279471
NCID-ZINC01635802