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CHEMDIV-ZINC06767640

 MMsINC code: MMs01017241
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(CCC)C1=NC(=O)C2=C(NC(=O)CC2c2cc(OCC)c(O)cc2)N1C
InChI:   InChI=1/C19H23N3O4S/c1-4-8-27-19-21-18(25)16-12(10-15(24)20-17(16)22(19)3)11-6-7-13(23)14(9-11)26-5-2/h6-7,9,12,23H,4-5,8,10H2,1-3H3,(H,20,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -4.42468  SlogP: 2.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098455  Sterimol/B1: 2.47559  Sterimol/B2: 4.5355  Sterimol/B3: 4.62253
  Sterimol/B4: 9.31494  Sterimol/L: 17.2738 
 
 Surface and Volume Properties
  Accessible surface: 652.887  Positive charged surface: 449.294  Negative charged surface: 203.592  Volume: 353.875
  Hydrophobic surface: 415.91  Hydrophilic surface: 236.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.