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CHEMBRIDGE-ZINC04701032

 MMsINC code: MMs00778029
Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1c2CC(CCc2c(C(O)=O)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C18H21NO3S2/c1-18(2,3)10-6-7-11-13(9-10)24-16(14(11)17(21)22)19-15(20)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=82.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -6.24564  SlogP: 4.91104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036085  Sterimol/B1: 3.00195  Sterimol/B2: 3.96302  Sterimol/B3: 4.69113
  Sterimol/B4: 5.1814  Sterimol/L: 18.2313 
 
 Surface and Volume Properties
  Accessible surface: 591.835  Positive charged surface: 314.968  Negative charged surface: 276.867  Volume: 331.625
  Hydrophobic surface: 419.619  Hydrophilic surface: 172.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00778030
CHEMBRIDGE-ZINC04701032