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ENAMINE-ZINC04829273

 MMsINC code: MMs01554377
Type: Neutral
Formula: C17H15N5OS2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSc1nncn1-c1ccccc1
InChI:   InChI=1/C17H15N5OS2/c1-10-11(2)25-16-14(10)15(23)19-13(20-16)8-24-17-21-18-9-22(17)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -6.36417  SlogP: 3.51134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221348  Sterimol/B1: 2.99563  Sterimol/B2: 3.2321  Sterimol/B3: 4.7605
  Sterimol/B4: 5.74854  Sterimol/L: 16.5472 
 
 Surface and Volume Properties
  Accessible surface: 599.92  Positive charged surface: 328.653  Negative charged surface: 271.267  Volume: 326.5
  Hydrophobic surface: 456.589  Hydrophilic surface: 143.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.