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ANALYTICONDISCOVERY-ZINC05412841

 MMsINC code: MMs00036588
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1
InChI:   InChI=1/C18H22N4O2S/c1-2-13-12-22(17(24)15-4-3-6-19-11-15)8-5-14(13)10-16(23)21-18-20-7-9-25-18/h3-4,6-7,9,11,13-14H,2,5,8,10,12H2,1H3,(H,20,21,23)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -2.8623  SlogP: 3.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587844  Sterimol/B1: 2.24584  Sterimol/B2: 3.32005  Sterimol/B3: 4.31293
  Sterimol/B4: 6.4879  Sterimol/L: 19.1627 
 
 Surface and Volume Properties
  Accessible surface: 584.107  Positive charged surface: 405.163  Negative charged surface: 178.944  Volume: 333.5
  Hydrophobic surface: 457.045  Hydrophilic surface: 127.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.