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CHEMDIV-ZINC06819236

 MMsINC code: MMs01042753
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCCCC1C
InChI:   InChI=1/C21H27N3O3S/c1-15-7-3-5-9-18(15)22-21(25)20-13-17(14-23(20)2)28(26,27)24-12-11-16-8-4-6-10-19(16)24/h4,6,8,10,13-15,18H,3,5,7,9,11-12H2,1-2H3,(H,22,25)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.61536  SlogP: 3.44417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115529  Sterimol/B1: 2.46435  Sterimol/B2: 4.04176  Sterimol/B3: 6.46067
  Sterimol/B4: 8.36134  Sterimol/L: 15.4513 
 
 Surface and Volume Properties
  Accessible surface: 656.725  Positive charged surface: 438.588  Negative charged surface: 218.137  Volume: 381.25
  Hydrophobic surface: 543.317  Hydrophilic surface: 113.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.