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CHEMDIV-ZINC06934875

 MMsINC code: MMs01064383
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
InChI:   InChI=1/C21H24N2O3S/c1-14-6-3-4-9-19(14)22-27(25,26)18-10-11-20-17(13-18)12-15(2)23(20)21(24)16-7-5-8-16/h3-4,6,9-11,13,15-16,22H,5,7-8,12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.63845  SlogP: 3.87349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179673  Sterimol/B1: 2.44256  Sterimol/B2: 2.87098  Sterimol/B3: 6.60675
  Sterimol/B4: 8.02247  Sterimol/L: 14.1516 
 
 Surface and Volume Properties
  Accessible surface: 616.756  Positive charged surface: 263.678  Negative charged surface: 207.229  Volume: 359.625
  Hydrophobic surface: 498.061  Hydrophilic surface: 118.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.