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IFLAB-ZINC05154168

 MMsINC code: MMs02075875
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(=O)(=O)(NCCCn1ccnc1)c1cc2CCC(=O)N3CCCc(c1)c23
InChI:   InChI=1/C18H22N4O3S/c23-17-5-4-15-12-16(11-14-3-1-9-22(17)18(14)15)26(24,25)20-6-2-8-21-10-7-19-13-21/h7,10-13,20H,1-6,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -2.26473  SlogP: 1.74344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119974  Sterimol/B1: 2.34967  Sterimol/B2: 4.66789  Sterimol/B3: 5.24095
  Sterimol/B4: 7.26546  Sterimol/L: 16.8302 
 
 Surface and Volume Properties
  Accessible surface: 623.617  Positive charged surface: 437.276  Negative charged surface: 186.34  Volume: 336.5
  Hydrophobic surface: 463.522  Hydrophilic surface: 160.095
 
 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.