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MDPI-ZINC03846512

 MMsINC code: MMs02180000
Type: Neutral
Formula: C23H18N2O2S2
SMILES:   S1c2c(N=C(CC1c1sccc1)C=1C(=O)N(c3c(cccc3)C=1O)C)cccc2
InChI:   InChI=1/C23H18N2O2S2/c1-25-17-9-4-2-7-14(17)22(26)21(23(25)27)16-13-20(19-11-6-12-28-19)29-18-10-5-3-8-15(18)24-16/h2-12,20,26H,13H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=126.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -6.66958  SlogP: 6.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172998  Sterimol/B1: 2.14082  Sterimol/B2: 5.98858  Sterimol/B3: 6.9465
  Sterimol/B4: 7.83946  Sterimol/L: 15.2585 
 
 Surface and Volume Properties
  Accessible surface: 646.418  Positive charged surface: 358.296  Negative charged surface: 288.122  Volume: 379.125
  Hydrophobic surface: 563.603  Hydrophilic surface: 82.815
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.