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NCID-ZINC05023321

 MMsINC code: MMs02429219
Type: Neutral
Formula: C29H31N3O6S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)NCC(OCc1ccccc1)=
O
InChI:   InChI=1/C29H31N3O6S/c33-26(30-17-27(34)37-18-22-10-4-1-5-11-22)16-31-28(35)25(21-39-20-24-14-8-3-9-15-24)32-29(36)38-19-23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,30,33)(H,31,35)(H,32,36)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=112.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.648 g/mol  logS: -6.88882  SlogP: 3.9898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206349  Sterimol/B1: 3.3323  Sterimol/B2: 3.98208  Sterimol/B3: 7.17779
  Sterimol/B4: 8.06611  Sterimol/L: 26.8488 
 
 Surface and Volume Properties
  Accessible surface: 981.12  Positive charged surface: 598.297  Negative charged surface: 382.823  Volume: 518.25
  Hydrophobic surface: 764.594  Hydrophilic surface: 216.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.