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ANALYTICONDISCOVERY-ZINC08297150

 MMsINC code: MMs00039730
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(CC)C1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O3S/c1-3-27-18-10-11-23-19(18)20(24)22-17-9-6-14(12-16(17)21(23)25)13-4-7-15(26-2)8-5-13/h4-9,12,18-19H,3,10-11H2,1-2H3,(H,22,24)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.92241  SlogP: 3.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744004  Sterimol/B1: 2.156  Sterimol/B2: 3.56543  Sterimol/B3: 5.77268
  Sterimol/B4: 6.86826  Sterimol/L: 20.2271 
 
 Surface and Volume Properties
  Accessible surface: 637.6  Positive charged surface: 406.372  Negative charged surface: 221.009  Volume: 359
  Hydrophobic surface: 487.452  Hydrophilic surface: 150.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.