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CHEMBRIDGE-ZINC04825763

 MMsINC code: MMs00793978
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S=C1NC(C(C(=O)NCc2ccccc2)=C(N1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H21N3O3S/c1-13-17(19(25)22-12-14-6-4-3-5-7-14)18(24-21(28)23-13)15-8-10-16(11-9-15)20(26)27-2/h3-11,18H,12H2,1-2H3,(H,22,25)(H2,23,24,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=47.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.64823  SlogP: 2.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182732  Sterimol/B1: 3.34137  Sterimol/B2: 5.14213  Sterimol/B3: 5.88172
  Sterimol/B4: 7.28987  Sterimol/L: 14.2391 
 
 Surface and Volume Properties
  Accessible surface: 647.855  Positive charged surface: 374.147  Negative charged surface: 273.707  Volume: 370.875
  Hydrophobic surface: 460.534  Hydrophilic surface: 187.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.