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PUBCHEM-ZINC06865046

 MMsINC code: MMs03883181
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-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7603 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: 0.0372824  Sterimol/B1: 2.92308  Sterimol/B2: 3.60382  Sterimol/B3: 4.27925
  Sterimol/B4: 5.40205  Sterimol/L: 18.982 
 
 Surface and Volume Properties
  Accessible surface: 583.454  Positive charged surface: 324.862  Negative charged surface: 247.521  Volume: 306.5
  Hydrophobic surface: 440.82  Hydrophilic surface: 142.634
 
 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.