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CHEMDIV-ZINC04540068

 MMsINC code: MMs00936719
Type: Neutral
Formula: C21H21NO5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C1OC(=O)c2cc(ccc2C1)C
InChI:   InChI=1/C21H21NO5S/c1-11-7-8-12-10-15(27-20(24)14(12)9-11)18(23)22-19-17(21(25)26-2)13-5-3-4-6-16(13)28-19/h7-9,15H,3-6,10H2,1-2H3,(H,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.467 g/mol  logS: -5.85638  SlogP: 3.44203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388317  Sterimol/B1: 3.11816  Sterimol/B2: 4.11866  Sterimol/B3: 4.79574
  Sterimol/B4: 5.80528  Sterimol/L: 19.1266 
 
 Surface and Volume Properties
  Accessible surface: 662.871  Positive charged surface: 425.452  Negative charged surface: 237.419  Volume: 361.75
  Hydrophobic surface: 540.785  Hydrophilic surface: 122.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.