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PUBCHEM-ZINC06529213

 MMsINC code: MMs03784870
Type: Neutral
Formula: C20H17N3O4S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1cc(ccc1)C(=O)c1ccccc1)CO
InChI:   InChI=1/C20H17N3O4S/c24-12-16(19(27)23-20-21-9-10-28-20)22-18(26)15-8-4-7-14(11-15)17(25)13-5-2-1-3-6-13/h1-11,16,24H,12H2,(H,22,26)(H,21,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -4.86908  SlogP: 2.1035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049023  Sterimol/B1: 2.50789  Sterimol/B2: 2.84267  Sterimol/B3: 5.21766
  Sterimol/B4: 8.39612  Sterimol/L: 19.5643 
 
 Surface and Volume Properties
  Accessible surface: 653.982  Positive charged surface: 364.37  Negative charged surface: 289.612  Volume: 352.125
  Hydrophobic surface: 477.94  Hydrophilic surface: 176.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.