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ANALYTICONDISCOVERY-ZINC04221682

 MMsINC code: MMs00030042
Type: Neutral
Formula: C18H23N7O4S2
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)c2snnc2C)CC1C(=O)NC(C(=O)N)C
InChI:   InChI=1/C18H23N7O4S2/c1-8-14(31-24-23-8)17(28)22-11-4-5-25(18(29)12-7-30-10(3)21-12)13(6-11)16(27)20-9(2)15(19)26/h7,9,11,13H,4-6H2,1-3H3,(H2,19,26)(H,20,27)(H,22,28)/t9-,11+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=135.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.559 g/mol  logS: -2.87163  SlogP: 0.00464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113146  Sterimol/B1: 3.07043  Sterimol/B2: 3.92704  Sterimol/B3: 4.70818
  Sterimol/B4: 11.1471  Sterimol/L: 16.9128 
 
 Surface and Volume Properties
  Accessible surface: 706.365  Positive charged surface: 432.588  Negative charged surface: 273.777  Volume: 395.75
  Hydrophobic surface: 470.483  Hydrophilic surface: 235.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.