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PUBCHEM-ZINC06592871

 MMsINC code: MMs03811513
Type: Neutral
Formula: C17H24N4O3S2
SMILES:   s1cc(nc1C(N)CCCC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C17H24N4O3S2/c1-2-3-4-14(18)17-21-15(11-25-17)16(22)20-10-9-12-5-7-13(8-6-12)26(19,23)24/h5-8,11,14H,2-4,9-10,18H2,1H3,(H,20,22)(H2,19,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=27.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.536 g/mol  logS: -3.6657  SlogP: 2.04847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033439  Sterimol/B1: 2.19124  Sterimol/B2: 3.38767  Sterimol/B3: 3.71631
  Sterimol/B4: 8.52846  Sterimol/L: 21.4148 
 
 Surface and Volume Properties
  Accessible surface: 696.527  Positive charged surface: 425.74  Negative charged surface: 270.787  Volume: 359.25
  Hydrophobic surface: 435.318  Hydrophilic surface: 261.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03811514
PUBCHEM-ZINC06592871