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PUBCHEM-ZINC02111374

 MMsINC code: MMs02873153
Type: Neutral
Formula: C19H23N3O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1n(nc(c1)C(OCC)=O)C
InChI:   InChI=1/C19H23N3O5S/c1-4-26-18(24)12-10-13(22(3)21-12)16(23)20-17-15(19(25)27-5-2)11-8-6-7-9-14(11)28-17/h10H,4-9H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=73.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -4.46246  SlogP: 3.32524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261597  Sterimol/B1: 3.33556  Sterimol/B2: 3.56455  Sterimol/B3: 6.18293
  Sterimol/B4: 6.83478  Sterimol/L: 19.9875 
 
 Surface and Volume Properties
  Accessible surface: 703.33  Positive charged surface: 489.608  Negative charged surface: 213.722  Volume: 369.25
  Hydrophobic surface: 525.529  Hydrophilic surface: 177.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.