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PUBCHEM-ZINC02064161

 MMsINC code: MMs02868191
Type: Neutral
Formula: C28H27N3O4S
SMILES:   S=C1NC(=O)/C(=C/c2cc(n(c2C)-c2ccc(cc2)C(O)=O)C)/C(=O)N1c1ccc
(cc1)CCCC
InChI:   InChI=1/C28H27N3O4S/c1-4-5-6-19-7-11-23(12-8-19)31-26(33)24(25(32)29-28(31)36)16-21-15-17(2)30(18(21)3)22-13-9-20(10-14-22)27(34)35/h7-16H,4-6H2,1-3H3,(H,34,35)(H,29,32,36)/b24-16+

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Potential Energy
Epot(MMFF94)=132.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.607 g/mol  logS: -8.5591  SlogP: 4.96621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256138  Sterimol/B1: 3.55712  Sterimol/B2: 3.88931  Sterimol/B3: 4.27448
  Sterimol/B4: 4.86737  Sterimol/L: 26.4892 
 
 Surface and Volume Properties
  Accessible surface: 819.971  Positive charged surface: 488.193  Negative charged surface: 331.778  Volume: 472.375
  Hydrophobic surface: 550.376  Hydrophilic surface: 269.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02868192
PUBCHEM-ZINC02064161