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CHEMDIV-ZINC04919374

 MMsINC code: MMs00967173
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cccnc1)c1cccnc1
InChI:   InChI=1/C16H18N4O3S/c21-16(19-14-5-1-7-17-10-14)13-4-3-9-20(12-13)24(22,23)15-6-2-8-18-11-15/h1-2,5-8,10-11,13H,3-4,9,12H2,(H,19,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -1.08745  SlogP: 1.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12298  Sterimol/B1: 3.81523  Sterimol/B2: 4.067  Sterimol/B3: 4.54389
  Sterimol/B4: 6.19456  Sterimol/L: 15.666 
 
 Surface and Volume Properties
  Accessible surface: 561.761  Positive charged surface: 383.658  Negative charged surface: 178.103  Volume: 307.125
  Hydrophobic surface: 438.357  Hydrophilic surface: 123.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.