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ENAMINE-ZINC03557826

 MMsINC code: MMs01507482
Type: Neutral
Formula: C19H19N5O2S2
SMILES:   s1c(nnc1SC(C(=O)NC(=O)NC)c1ccccc1)Nc1ccccc1C
InChI:   InChI=1/C19H19N5O2S2/c1-12-8-6-7-11-14(12)21-18-23-24-19(28-18)27-15(13-9-4-3-5-10-13)16(25)22-17(26)20-2/h3-11,15H,1-2H3,(H,21,23)(H2,20,22,25,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -6.89602  SlogP: 3.97462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831384  Sterimol/B1: 3.28373  Sterimol/B2: 4.21147  Sterimol/B3: 5.05057
  Sterimol/B4: 6.92094  Sterimol/L: 19.8134 
 
 Surface and Volume Properties
  Accessible surface: 678.963  Positive charged surface: 394.94  Negative charged surface: 284.023  Volume: 371.25
  Hydrophobic surface: 518.415  Hydrophilic surface: 160.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.