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NCID-ZINC05119211

 MMsINC code: MMs02442729
Type: Neutral
Formula: C30H23NO4S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N1C(=O)c2c(cccc2)C1=O)C(O
)=O
InChI:   InChI=1/C30H23NO4S/c32-27-24-18-10-11-19-25(24)28(33)31(27)26(29(34)35)20-36-30(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26H,20H2,(H,34,35)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=161.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.583 g/mol  logS: -8.22615  SlogP: 5.7726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296532  Sterimol/B1: 2.44678  Sterimol/B2: 3.33084  Sterimol/B3: 8.24233
  Sterimol/B4: 10.8203  Sterimol/L: 16.0204 
 
 Surface and Volume Properties
  Accessible surface: 728.164  Positive charged surface: 394.507  Negative charged surface: 333.657  Volume: 458
  Hydrophobic surface: 588.936  Hydrophilic surface: 139.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02442730
NCID-ZINC05119211