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PUBCHEM-ZINC01412240

 MMsINC code: MMs02802406
Type: Neutral
Formula: C21H28N2O2S
SMILES:   S1CCC(N2C(CC2=O)c2ccccc2)(CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H28N2O2S/c24-19-15-18(16-7-3-1-4-8-16)23(19)21(11-13-26-14-12-21)20(25)22-17-9-5-2-6-10-17/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -4.64375  SlogP: 3.7702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181819  Sterimol/B1: 2.52829  Sterimol/B2: 3.24972  Sterimol/B3: 5.15275
  Sterimol/B4: 9.59933  Sterimol/L: 14.0762 
 
 Surface and Volume Properties
  Accessible surface: 573.633  Positive charged surface: 341.492  Negative charged surface: 192.028  Volume: 362
  Hydrophobic surface: 482.921  Hydrophilic surface: 90.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.