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IBS-ZINC02117802

 MMsINC code: MMs01789235
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C20H26N2O4S/c1-11-4-6-12(7-5-11)21-18(23)14-10-27-20-13-8-9-15(25-2)17(26-3)16(13)19(24)22(14)20/h8-9,11-12,14,20H,4-7,10H2,1-3H3,(H,21,23)/t11-,12+,14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.82856  SlogP: 3.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051318  Sterimol/B1: 2.17927  Sterimol/B2: 5.24461  Sterimol/B3: 5.2866
  Sterimol/B4: 5.51445  Sterimol/L: 19.1988 
 
 Surface and Volume Properties
  Accessible surface: 640.18  Positive charged surface: 479.217  Negative charged surface: 160.963  Volume: 366.5
  Hydrophobic surface: 521.553  Hydrophilic surface: 118.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.