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CHEMDIV-ZINC04925446

 MMsINC code: MMs00968756
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)Nc1ncccc1C
InChI:   InChI=1/C17H19N5O3S2/c1-10(2)14(17(23)19-16-11(3)6-5-9-18-16)22-27(24,25)13-8-4-7-12-15(13)21-26-20-12/h4-10,14,22H,1-3H3,(H,18,19,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -3.67338  SlogP: 2.33632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251566  Sterimol/B1: 3.01619  Sterimol/B2: 3.94373  Sterimol/B3: 6.32624
  Sterimol/B4: 8.33112  Sterimol/L: 13.0308 
 
 Surface and Volume Properties
  Accessible surface: 576.382  Positive charged surface: 337.502  Negative charged surface: 238.88  Volume: 345.875
  Hydrophobic surface: 390.217  Hydrophilic surface: 186.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.