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CHEMDIV-ZINC04004354

 MMsINC code: MMs00922378
Type: Neutral
Formula: C18H25N5O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)c1cc(ccc1C)C)C)c1[nH]cnc1
InChI:   InChI=1/C18H25N5O3S/c1-14-4-5-15(2)16(10-14)22-6-8-23(9-7-22)18(24)12-21(3)27(25,26)17-11-19-13-20-17/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -2.78548  SlogP: 0.99584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921579  Sterimol/B1: 2.14655  Sterimol/B2: 3.27334  Sterimol/B3: 4.99765
  Sterimol/B4: 7.64946  Sterimol/L: 15.9802 
 
 Surface and Volume Properties
  Accessible surface: 633.341  Positive charged surface: 453.576  Negative charged surface: 179.765  Volume: 362.5
  Hydrophobic surface: 504.701  Hydrophilic surface: 128.64
 
 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.