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ENAMINE-ZINC03342484

 MMsINC code: MMs01383988
Type: Neutral
Formula: C27H23N3O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)CCCc2sc3c(n2)cccc3)cc1)C
InChI:   InChI=1/C27H23N3O3S2/c1-17-9-14-21-23(15-17)35-27(30-21)18-10-12-19(13-11-18)28-24(31)16-33-26(32)8-4-7-25-29-20-5-2-3-6-22(20)34-25/h2-3,5-6,9-15H,4,7-8,16H2,1H3,(H,28,31)

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Potential Energy
Epot(MMFF94)=103.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.631 g/mol  logS: -8.26982  SlogP: 6.38599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0105423  Sterimol/B1: 3.60281  Sterimol/B2: 3.73786  Sterimol/B3: 4.10364
  Sterimol/B4: 5.92759  Sterimol/L: 29.7691 
 
 Surface and Volume Properties
  Accessible surface: 858.933  Positive charged surface: 489.083  Negative charged surface: 369.85  Volume: 459.625
  Hydrophobic surface: 728.562  Hydrophilic surface: 130.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.