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ENAMINE-ZINC03296815

 MMsINC code: MMs01356378
Type: Tautomer
Formula: C29H28N4O3S2
SMILES:   s1c2c(nc1NC(=O)c1ccc(S(=O)(=O)N3CCc4c(C3)cccc4)cc1)CCN(C2)Cc
1ccccc1
InChI:   InChI=1/C29H28N4O3S2/c34-28(31-29-30-26-15-16-32(20-27(26)37-29)18-21-6-2-1-3-7-21)23-10-12-25(13-11-23)38(35,36)33-17-14-22-8-4-5-9-24(22)19-33/h1-13H,14-20H2,(H,30,31,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.7 g/mol  logS: -6.82063  SlogP: 5.49984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414517  Sterimol/B1: 2.52798  Sterimol/B2: 4.1626  Sterimol/B3: 5.33065
  Sterimol/B4: 8.23877  Sterimol/L: 24.6329 
 
 Surface and Volume Properties
  Accessible surface: 844.69  Positive charged surface: 499.504  Negative charged surface: 345.186  Volume: 497.875
  Hydrophobic surface: 718.615  Hydrophilic surface: 126.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01356377
ENAMINE-ZINC03296815