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CHEMDIV-ZINC06866590

 MMsINC code: MMs01048564
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C21H24N2O3S/c1-15-13-18-14-19(9-10-20(18)23(15)21(24)17-7-8-17)27(25,26)22-12-11-16-5-3-2-4-6-16/h2-6,9-10,14-15,17,22H,7-8,11-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.96827  SlogP: 2.89514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685087  Sterimol/B1: 3.22622  Sterimol/B2: 4.83973  Sterimol/B3: 4.92117
  Sterimol/B4: 6.68343  Sterimol/L: 17.3943 
 
 Surface and Volume Properties
  Accessible surface: 663.605  Positive charged surface: 389.335  Negative charged surface: 274.27  Volume: 365.5
  Hydrophobic surface: 502.77  Hydrophilic surface: 160.835
 
 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.