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ENAMINE-ZINC03308449

 MMsINC code: MMs01362515
Type: Neutral
Formula: C26H25N3O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1c3c([nH]c1)cccc3)cccc2)c1ccccc
1
InChI:   InChI=1/C26H25N3O3S/c30-26(27-15-14-20-17-28-24-13-7-6-12-23(20)24)25-16-19-8-4-5-9-21(19)18-29(25)33(31,32)22-10-2-1-3-11-22/h1-13,17,25,28H,14-16,18H2,(H,27,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.57 g/mol  logS: -5.54205  SlogP: 3.90874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106694  Sterimol/B1: 2.097  Sterimol/B2: 2.54559  Sterimol/B3: 6.36865
  Sterimol/B4: 9.00106  Sterimol/L: 18.8309 
 
 Surface and Volume Properties
  Accessible surface: 718.422  Positive charged surface: 422.662  Negative charged surface: 291.386  Volume: 428.875
  Hydrophobic surface: 601.841  Hydrophilic surface: 116.581
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.