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CHEMDIV-ZINC06819228

 MMsINC code: MMs01042746
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H27N3O3S/c1-15-7-9-17(10-8-15)22-21(25)20-13-18(14-23(20)2)28(26,27)24-12-11-16-5-3-4-6-19(16)24/h3-6,13-15,17H,7-12H2,1-2H3,(H,22,25)/t15-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.92881  SlogP: 3.44417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074898  Sterimol/B1: 3.35363  Sterimol/B2: 4.96345  Sterimol/B3: 4.97976
  Sterimol/B4: 7.80582  Sterimol/L: 17.6254 
 
 Surface and Volume Properties
  Accessible surface: 678.486  Positive charged surface: 458.501  Negative charged surface: 219.985  Volume: 381.875
  Hydrophobic surface: 553.759  Hydrophilic surface: 124.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.