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ANALYTICONDISCOVERY-ZINC03839735

 MMsINC code: MMs00026754
Type: Neutral
Formula: C17H22N4O4S
SMILES:   s1cc(nc1C)C(=O)N1CCC(OCC#C)CC1C(=O)NC(C(=O)N)C
InChI:   InChI=1/C17H22N4O4S/c1-4-7-25-12-5-6-21(17(24)13-9-26-11(3)20-13)14(8-12)16(23)19-10(2)15(18)22/h1,9-10,12,14H,5-8H2,2-3H3,(H2,18,22)(H,19,23)/t10-,12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=129.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.453 g/mol  logS: -2.83187  SlogP: 0.064528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741766  Sterimol/B1: 2.83032  Sterimol/B2: 3.41549  Sterimol/B3: 3.71737
  Sterimol/B4: 12.6188  Sterimol/L: 14.8781 
 
 Surface and Volume Properties
  Accessible surface: 649.614  Positive charged surface: 377.098  Negative charged surface: 272.516  Volume: 346.375
  Hydrophobic surface: 450.707  Hydrophilic surface: 198.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.