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NCID-ZINC05440330

 MMsINC code: MMs02463246
Type: Neutral
Formula: C27H29N3O8S
SMILES:   S(=O)(=O)(NNC(OCc1ccccc1)=O)CCC(NC(OCc1ccccc1)=O)C(OCc1ccccc
1)=O
InChI:   InChI=1/C27H29N3O8S/c31-25(36-18-21-10-4-1-5-11-21)24(28-26(32)37-19-22-12-6-2-7-13-22)16-17-39(34,35)30-29-27(33)38-20-23-14-8-3-9-15-23/h1-15,24,30H,16-20H2,(H,28,32)(H,29,33)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=94.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.608 g/mol  logS: -6.20598  SlogP: 3.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468804  Sterimol/B1: 2.52497  Sterimol/B2: 3.10024  Sterimol/B3: 4.3477
  Sterimol/B4: 17.7072  Sterimol/L: 19.4599 
 
 Surface and Volume Properties
  Accessible surface: 958.042  Positive charged surface: 533.527  Negative charged surface: 424.515  Volume: 503.5
  Hydrophobic surface: 710.4  Hydrophilic surface: 247.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.