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NCID-ZINC01997351

 MMsINC code: MMs02377368
Type: Neutral
Formula: C25H31NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(OCCCC)=O)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C25H31NO6S/c1-6-7-12-32-25(28)26-18-10-8-15-13-20(29-2)23(30-3)24(31-4)22(15)16-9-11-21(33-5)19(27)14-17(16)18/h9,11,13-14,18H,6-8,10,12H2,1-5H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.59 g/mol  logS: -6.26307  SlogP: 4.69287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181654  Sterimol/B1: 4.25833  Sterimol/B2: 5.13018  Sterimol/B3: 5.98254
  Sterimol/B4: 10.2166  Sterimol/L: 18.2572 
 
 Surface and Volume Properties
  Accessible surface: 773.093  Positive charged surface: 575.343  Negative charged surface: 197.75  Volume: 449.5
  Hydrophobic surface: 616.146  Hydrophilic surface: 156.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.