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CHEMDIV-ZINC02912165

 MMsINC code: MMs00889592
Type: Neutral
Formula: C17H22N4O4S
SMILES:   s1c2N=CN(CC(=O)N3CCOCC3)C(=O)c2c(C)c1C(=O)NC(C)C
InChI:   InChI=1/C17H22N4O4S/c1-10(2)19-15(23)14-11(3)13-16(26-14)18-9-21(17(13)24)8-12(22)20-4-6-25-7-5-20/h9-10H,4-8H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.453 g/mol  logS: -3.41875  SlogP: 1.16912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454468  Sterimol/B1: 2.17402  Sterimol/B2: 2.46069  Sterimol/B3: 5.12084
  Sterimol/B4: 6.18186  Sterimol/L: 19.3621 
 
 Surface and Volume Properties
  Accessible surface: 631.461  Positive charged surface: 434.234  Negative charged surface: 197.227  Volume: 342
  Hydrophobic surface: 455.849  Hydrophilic surface: 175.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.