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NCID-ZINC04429076

 MMsINC code: MMs02387240
Type: Neutral
Formula: C21H28O4S
SMILES:   S(C(=O)C)C1CC(=O)C=C2CCC3C(CCC4(OC(=O)CCC34)C)C12C
InChI:   InChI=1/C21H28O4S/c1-12(22)26-18-11-14(23)10-13-4-5-15-16-6-7-19(24)25-20(16,2)9-8-17(15)21(13,18)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.517 g/mol  logS: -4.42157  SlogP: 4.0721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164635  Sterimol/B1: 2.39985  Sterimol/B2: 3.38875  Sterimol/B3: 4.75494
  Sterimol/B4: 7.67425  Sterimol/L: 14.6793 
 
 Surface and Volume Properties
  Accessible surface: 564.094  Positive charged surface: 346.901  Negative charged surface: 217.192  Volume: 348.375
  Hydrophobic surface: 397.491  Hydrophilic surface: 166.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.