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CHEMDIV-ZINC04057173

 MMsINC code: MMs00924393
Type: Neutral
Formula: C17H17N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CC(CCC1)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H17N5O3S2/c23-17(19-13-5-2-8-18-10-13)12-4-3-9-22(11-12)27(24,25)15-7-1-6-14-16(15)21-26-20-14/h1-2,5-8,10,12H,3-4,9,11H2,(H,19,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.487 g/mol  logS: -2.85534  SlogP: 2.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142557  Sterimol/B1: 2.55357  Sterimol/B2: 4.3277  Sterimol/B3: 5.03693
  Sterimol/B4: 7.79975  Sterimol/L: 16.1696 
 
 Surface and Volume Properties
  Accessible surface: 587.537  Positive charged surface: 389.328  Negative charged surface: 198.209  Volume: 339
  Hydrophobic surface: 392.848  Hydrophilic surface: 194.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.