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ENAMINE-ZINC03572045

 MMsINC code: MMs01514319
Type: Tautomer
Formula: C27H29N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccccc1-c1ccccc1)C)\C=C\c1ccccc
1
InChI:   InChI=1/C27H29N3O3S/c1-22(27(31)28-26-15-9-8-14-25(26)24-12-6-3-7-13-24)29-17-19-30(20-18-29)34(32,33)21-16-23-10-4-2-5-11-23/h2-16,21-22H,17-20H2,1H3,(H,28,31)/b21-16+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -6.3118  SlogP: 4.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500959  Sterimol/B1: 2.66559  Sterimol/B2: 3.0417  Sterimol/B3: 6.24237
  Sterimol/B4: 8.10277  Sterimol/L: 22.3463 
 
 Surface and Volume Properties
  Accessible surface: 780.175  Positive charged surface: 448.092  Negative charged surface: 328.67  Volume: 456.375
  Hydrophobic surface: 686.491  Hydrophilic surface: 93.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01514318
ENAMINE-ZINC03572045