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NCID-ZINC04429073

 MMsINC code: MMs02387237
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)=114.509 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: 0.216315  Sterimol/B1: 2.00894  Sterimol/B2: 3.87483  Sterimol/B3: 4.6119
  Sterimol/B4: 8.36311  Sterimol/L: 14.1068 
 
 Surface and Volume Properties
  Accessible surface: 562.347  Positive charged surface: 344.869  Negative charged surface: 217.478  Volume: 354.125
  Hydrophobic surface: 393.016  Hydrophilic surface: 169.331
 
 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.