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ANALYTICONDISCOVERY-ZINC03840332

 MMsINC code: MMs00027159
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(CC(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C18H21N3O4S/c1-11(22)12-4-3-5-14(8-12)21-17(24)15-9-13(19-16(23)10-26-2)6-7-20(15)18(21)25/h3-5,8,13,15H,6-7,9-10H2,1-2H3,(H,19,23)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.78146  SlogP: 1.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517182  Sterimol/B1: 2.82294  Sterimol/B2: 3.76747  Sterimol/B3: 4.06312
  Sterimol/B4: 6.2097  Sterimol/L: 20.1724 
 
 Surface and Volume Properties
  Accessible surface: 618.982  Positive charged surface: 370.126  Negative charged surface: 248.856  Volume: 340.625
  Hydrophobic surface: 445.474  Hydrophilic surface: 173.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.