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PUBCHEM-ZINC05924595

 MMsINC code: MMs03445710
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2)C(OCC)=O)=C(O)N1C1CC1
InChI:   InChI=1/C17H17N3O4S/c1-2-24-16(23)10-3-5-11(6-4-10)18-9-13-14(21)19-17(25)20(15(13)22)12-7-8-12/h3-6,9,12,22H,2,7-8H2,1H3,(H,19,21,25)/b18-9+

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Potential Energy
Epot(MMFF94)=68.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -4.96434  SlogP: 2.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187677  Sterimol/B1: 2.53771  Sterimol/B2: 2.69733  Sterimol/B3: 3.55096
  Sterimol/B4: 6.75325  Sterimol/L: 19.4489 
 
 Surface and Volume Properties
  Accessible surface: 623.931  Positive charged surface: 384.49  Negative charged surface: 239.441  Volume: 323.375
  Hydrophobic surface: 360.48  Hydrophilic surface: 263.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.