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IFLAB-ZINC04061735

MMsINC code: MMs02010879

Type: Neutral
Formula: C23H33N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)C(C)(C)C)C
InChI:   InChI=1/C23H33N3O2S/c1-17(24-22(27)23(2,3)4)21(20-7-6-16-29-20)26-14-12-25(13-15-26)18-8-10-19(28-5)11-9-18/h6-11,16-17,21H,12-15H2,1-5H3,(H,24,27)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=171.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -4.09642  SlogP: 4.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14824  Sterimol/B1: 2.59167  Sterimol/B2: 5.17442  Sterimol/B3: 6.72457
  Sterimol/B4: 7.48256  Sterimol/L: 17.0188 
 
 Surface and Volume Properties
  Accessible surface: 689.297  Positive charged surface: 467.25  Negative charged surface: 222.046  Volume: 420.25
  Hydrophobic surface: 585.224  Hydrophilic surface: 104.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02010880
IFLAB-ZINC04061735