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PUBCHEM-ZINC02064161

 MMsINC code: MMs02868192
Type: Ionized
Formula: C28H26N3O4S-
SMILES:   S=C1NC(=O)/C(=C/c2cc(n(c2C)-c2ccc(cc2)C(=O)[O-])C)/C(=O)N1c1
ccc(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)/p-1/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.599 g/mol  logS: -8.81955  SlogP: 3.63151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350713  Sterimol/B1: 3.58718  Sterimol/B2: 4.52129  Sterimol/B3: 5.20151
  Sterimol/B4: 5.2919  Sterimol/L: 26.0507 
 
 Surface and Volume Properties
  Accessible surface: 822.669  Positive charged surface: 452.837  Negative charged surface: 369.832  Volume: 476
  Hydrophobic surface: 551.473  Hydrophilic surface: 271.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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: 1
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Parent related molecule:


MMs02868191
PUBCHEM-ZINC02064161