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CHEMDIV-ZINC04885912

 MMsINC code: MMs00961355
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2nc3cc(ccc3cc2cc1C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C21H24N2OS/c1-12-7-8-15-10-16-11-19(25-21(16)23-18(15)9-12)20(24)22-17-6-4-5-13(2)14(17)3/h7-11,13-14,17H,4-6H2,1-3H3,(H,22,24)/t13-,14+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -7.19945  SlogP: 5.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312833  Sterimol/B1: 2.57913  Sterimol/B2: 2.87631  Sterimol/B3: 4.38573
  Sterimol/B4: 5.43228  Sterimol/L: 19.9832 
 
 Surface and Volume Properties
  Accessible surface: 621.29  Positive charged surface: 367.221  Negative charged surface: 243.714  Volume: 352.125
  Hydrophobic surface: 519.271  Hydrophilic surface: 102.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.