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IFLAB-ZINC05153537

 MMsINC code: MMs02075229
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S(=O)(=O)(NCCCn1ccnc1)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C17H20N4O3S/c22-16-3-2-13-10-15(11-14-4-8-21(16)17(13)14)25(23,24)19-5-1-7-20-9-6-18-12-20/h6,9-12,19H,1-5,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -2.06296  SlogP: 1.35334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110716  Sterimol/B1: 2.39494  Sterimol/B2: 4.06145  Sterimol/B3: 5.8865
  Sterimol/B4: 6.75716  Sterimol/L: 17.1671 
 
 Surface and Volume Properties
  Accessible surface: 607.836  Positive charged surface: 421.294  Negative charged surface: 186.542  Volume: 322.75
  Hydrophobic surface: 442.512  Hydrophilic surface: 165.324
 
 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.