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CHEMDIV-ZINC04076718

 MMsINC code: MMs00924989
Type: Neutral
Formula: C21H28N2O2S2
SMILES:   s1cccc1CC(=O)N(Cc1sccc1)C(CC)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C21H28N2O2S2/c1-3-21(2,20(25)22-16-8-4-5-9-16)23(15-18-11-7-13-27-18)19(24)14-17-10-6-12-26-17/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,22,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -4.85241  SlogP: 4.87477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235925  Sterimol/B1: 2.6287  Sterimol/B2: 5.15047  Sterimol/B3: 5.80287
  Sterimol/B4: 6.63272  Sterimol/L: 16.6549 
 
 Surface and Volume Properties
  Accessible surface: 621.718  Positive charged surface: 370.682  Negative charged surface: 251.036  Volume: 387.625
  Hydrophobic surface: 565.57  Hydrophilic surface: 56.148
 
 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.