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ANALYTICONDISCOVERY-ZINC08254655

 MMsINC code: MMs00038975
Type: Neutral
Formula: C18H25N3O4S
SMILES:   S=C1NC2C(N1c1ccc(cc1)C)C(CC(O)C2O)C(=O)NCCOC
InChI:   InChI=1/C18H25N3O4S/c1-10-3-5-11(6-4-10)21-15-12(17(24)19-7-8-25-2)9-13(22)16(23)14(15)20-18(21)26/h3-6,12-16,22-23H,7-9H2,1-2H3,(H,19,24)(H,20,26)/t12-,13-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.481 g/mol  logS: -3.41576  SlogP: -0.06898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151411  Sterimol/B1: 2.94793  Sterimol/B2: 3.42677  Sterimol/B3: 5.99337
  Sterimol/B4: 9.87312  Sterimol/L: 14.1721 
 
 Surface and Volume Properties
  Accessible surface: 606.193  Positive charged surface: 425.46  Negative charged surface: 180.734  Volume: 351.125
  Hydrophobic surface: 422.562  Hydrophilic surface: 183.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.