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ANALYTICONDISCOVERY-ZINC08297159

 MMsINC code: MMs00039734
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(CC)C1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1
InChI:   InChI=1/C20H20N2O2S/c1-2-25-17-10-11-22-18(17)19(23)21-16-9-8-14(12-15(16)20(22)24)13-6-4-3-5-7-13/h3-9,12,17-18H,2,10-11H2,1H3,(H,21,23)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -5.87203  SlogP: 3.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894708  Sterimol/B1: 2.36268  Sterimol/B2: 4.09234  Sterimol/B3: 5.16574
  Sterimol/B4: 6.18285  Sterimol/L: 18.5722 
 
 Surface and Volume Properties
  Accessible surface: 595.817  Positive charged surface: 349.292  Negative charged surface: 236.307  Volume: 334
  Hydrophobic surface: 456.216  Hydrophilic surface: 139.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.