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NCID-ZINC04972566

 MMsINC code: MMs02421314
Type: Neutral
Formula: C20H25NO4S
SMILES:   S(=O)(=O)(CC)C=1C=CC2C3(C=1)c1c(CC2N(CC3)C)ccc(OC)c1O
InChI:   InChI=1/C20H25NO4S/c1-4-26(23,24)14-6-7-15-16-11-13-5-8-17(25-3)19(22)18(13)20(15,12-14)9-10-21(16)2/h5-8,12,15-16,22H,4,9-11H2,1-3H3/t15-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -2.71072  SlogP: 2.40337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199817  Sterimol/B1: 3.73749  Sterimol/B2: 4.22138  Sterimol/B3: 4.45924
  Sterimol/B4: 7.99618  Sterimol/L: 14.6715 
 
 Surface and Volume Properties
  Accessible surface: 570.525  Positive charged surface: 414.911  Negative charged surface: 155.614  Volume: 345.625
  Hydrophobic surface: 445.001  Hydrophilic surface: 125.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02421315
NCID-ZINC04972566