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PUBCHEM-ZINC06865039

 MMsINC code: MMs03883174
Type: Neutral
Formula: C17H15N3O3S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1cc2c(cc1)cccc2)CO
InChI:   InChI=1/C17H15N3O3S/c21-10-14(16(23)20-17-18-7-8-24-17)19-15(22)13-6-5-11-3-1-2-4-12(11)9-13/h1-9,14,21H,10H2,(H,19,22)(H,18,20,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -4.67415  SlogP: 2.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372614  Sterimol/B1: 2.92143  Sterimol/B2: 3.60285  Sterimol/B3: 4.2814
  Sterimol/B4: 5.40197  Sterimol/L: 18.9823 
 
 Surface and Volume Properties
  Accessible surface: 585.644  Positive charged surface: 325.334  Negative charged surface: 249.238  Volume: 306.375
  Hydrophobic surface: 441.611  Hydrophilic surface: 144.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.