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CHEMDIV-ZINC06934845

 MMsINC code: MMs01064376
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(=O)(=O)(NCCCc1ccccc1)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
InChI:   InChI=1/C23H28N2O3S/c1-17-15-20-16-21(12-13-22(20)25(17)23(26)19-10-5-11-19)29(27,28)24-14-6-9-18-7-3-2-4-8-18/h2-4,7-8,12-13,16-17,19,24H,5-6,9-11,14-15H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.68526  SlogP: 3.67534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918763  Sterimol/B1: 2.92218  Sterimol/B2: 3.67947  Sterimol/B3: 6.40551
  Sterimol/B4: 7.7562  Sterimol/L: 18.8274 
 
 Surface and Volume Properties
  Accessible surface: 702.903  Positive charged surface: 328.439  Negative charged surface: 232.422  Volume: 398.375
  Hydrophobic surface: 575.183  Hydrophilic surface: 127.72
 
 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.