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CHEMBRIDGE-ZINC04855293

 MMsINC code: MMs00803345
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S=C(NC(=O)Cc1ccccc1)N1CCNC(=O)C1CC(OC(C)C)=O
InChI:   InChI=1/C18H23N3O4S/c1-12(2)25-16(23)11-14-17(24)19-8-9-21(14)18(26)20-15(22)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)(H,20,22,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -4.45284  SlogP: 0.77227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111407  Sterimol/B1: 2.2824  Sterimol/B2: 3.43669  Sterimol/B3: 5.42929
  Sterimol/B4: 10.205  Sterimol/L: 14.6496 
 
 Surface and Volume Properties
  Accessible surface: 634.29  Positive charged surface: 404.603  Negative charged surface: 229.688  Volume: 351.5
  Hydrophobic surface: 441.008  Hydrophilic surface: 193.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.