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NANOSIN-ZINC04661953

 MMsINC code: MMs02209288
Type: Neutral
Formula: C20H27NO4S
SMILES:   S(=O)(=O)(NC(C(OC)=O)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
InChI:   InChI=1/C20H27NO4S/c1-13-3-5-17(6-4-13)26(23,24)21-18(19(22)25-2)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,18,21H,7-12H2,1-2H3/t14-,15+,16-,18-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.505 g/mol  logS: -5.82267  SlogP: 3.03132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112591  Sterimol/B1: 3.81035  Sterimol/B2: 4.0857  Sterimol/B3: 4.77593
  Sterimol/B4: 6.18187  Sterimol/L: 15.7466 
 
 Surface and Volume Properties
  Accessible surface: 575.032  Positive charged surface: 399.129  Negative charged surface: 175.904  Volume: 351.375
  Hydrophobic surface: 496.605  Hydrophilic surface: 78.427
 
 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.