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PUBCHEM-ZINC00931921

 MMsINC code: MMs02743559
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)CC1OCCC1
InChI:   InChI=1/C25H29N3O2S/c1-16-6-10-21(11-7-16)26-25(31)28(15-22-5-4-12-30-22)14-20-13-19-9-8-17(2)18(3)23(19)27-24(20)29/h6-11,13,22H,4-5,12,14-15H2,1-3H3,(H,26,31)(H,27,29)/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -7.21335  SlogP: 4.82536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137384  Sterimol/B1: 2.57577  Sterimol/B2: 3.57422  Sterimol/B3: 5.83294
  Sterimol/B4: 9.1886  Sterimol/L: 17.6313 
 
 Surface and Volume Properties
  Accessible surface: 701.378  Positive charged surface: 457.162  Negative charged surface: 244.216  Volume: 425.5
  Hydrophobic surface: 614.492  Hydrophilic surface: 86.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.