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CHEMBLOCK-ZINC04727663

 MMsINC code: MMs00574673
Type: Neutral
Formula: C21H28N2O2S
SMILES:   S=C(NC(=O)C12CC3CC(C1)CC(C2)C3)NCCOc1ccc(cc1)C
InChI:   InChI=1/C21H28N2O2S/c1-14-2-4-18(5-3-14)25-7-6-22-20(26)23-19(24)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-5,15-17H,6-13H2,1H3,(H2,22,23,24,26)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -6.94311  SlogP: 3.58092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481249  Sterimol/B1: 2.5295  Sterimol/B2: 3.79028  Sterimol/B3: 4.02571
  Sterimol/B4: 7.79619  Sterimol/L: 19.3405 
 
 Surface and Volume Properties
  Accessible surface: 652.413  Positive charged surface: 447.229  Negative charged surface: 205.183  Volume: 363.625
  Hydrophobic surface: 549.43  Hydrophilic surface: 102.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.