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PUBCHEM-ZINC06314810

 MMsINC code: MMs03670568
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c(C(=O)C2C(N(CC3OCCC3)C(=O)C2=O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H21N3O4S/c1-11-19(28-12(2)22-11)17(24)15-16(13-5-3-7-21-9-13)23(20(26)18(15)25)10-14-6-4-8-27-14/h3,5,7,9,14-16H,4,6,8,10H2,1-2H3/t14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -2.52605  SlogP: 2.38094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128295  Sterimol/B1: 2.46176  Sterimol/B2: 2.47089  Sterimol/B3: 6.57928
  Sterimol/B4: 10.0339  Sterimol/L: 16.8806 
 
 Surface and Volume Properties
  Accessible surface: 648.212  Positive charged surface: 419.003  Negative charged surface: 229.209  Volume: 363.75
  Hydrophobic surface: 533.49  Hydrophilic surface: 114.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03670570
PUBCHEM-ZINC06314810


MMs03670571
PUBCHEM-ZINC06314810


MMs03670569
PUBCHEM-ZINC06314810