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CHEMDIV-ZINC03053720

 MMsINC code: MMs00908634
Type: Neutral
Formula: C22H34N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)N(C)C1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C22H34N2O3S/c1-17-8-14-21(15-9-17)28(26,27)23-16-18-10-12-19(13-11-18)22(25)24(2)20-6-4-3-5-7-20/h8-9,14-15,18-20,23H,3-7,10-13,16H2,1-2H3/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.591 g/mol  logS: -4.02323  SlogP: 3.87082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115153  Sterimol/B1: 2.06707  Sterimol/B2: 3.27275  Sterimol/B3: 4.44606
  Sterimol/B4: 10.1243  Sterimol/L: 15.2623 
 
 Surface and Volume Properties
  Accessible surface: 688.404  Positive charged surface: 465.761  Negative charged surface: 222.643  Volume: 401.25
  Hydrophobic surface: 594.746  Hydrophilic surface: 93.658
 
 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.