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PUBCHEM-ZINC04716812

 MMsINC code: MMs03162648
Type: Neutral
Formula: C21H30N2O2S
SMILES:   S1CC(N(C1)C(=O)C1CCCCC1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H30N2O2S/c1-16(12-13-17-8-4-2-5-9-17)22-20(24)19-14-26-15-23(19)21(25)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19H,3,6-7,10-15H2,1H3,(H,22,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -4.88878  SlogP: 3.60567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518194  Sterimol/B1: 2.38561  Sterimol/B2: 3.54065  Sterimol/B3: 3.75394
  Sterimol/B4: 8.67484  Sterimol/L: 19.8087 
 
 Surface and Volume Properties
  Accessible surface: 661.694  Positive charged surface: 447.282  Negative charged surface: 214.411  Volume: 378.25
  Hydrophobic surface: 558.18  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.