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CHEMBRIDGE-ZINC02838347

 MMsINC code: MMs00723465
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C18H20N6O2S2/c1-11-5-4-6-13(9-11)16(26)20-12(2)15-22-23-18(24(15)3)28-10-14(25)21-17-19-7-8-27-17/h4-9,12H,10H2,1-3H3,(H,20,26)(H,19,21,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.51531  SlogP: 3.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311972  Sterimol/B1: 2.66147  Sterimol/B2: 3.96285  Sterimol/B3: 5.19045
  Sterimol/B4: 6.22808  Sterimol/L: 23.0787 
 
 Surface and Volume Properties
  Accessible surface: 702.144  Positive charged surface: 413.891  Negative charged surface: 288.253  Volume: 374.375
  Hydrophobic surface: 503.906  Hydrophilic surface: 198.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.