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CHEMDIV-ZINC06817892

 MMsINC code: MMs01041421
Type: Neutral
Formula: C14H16N4O3S2
SMILES:   s1c(nnc1S(=O)(=O)N1CCCC1)NC(=O)Cc1ccccc1
InChI:   InChI=1/C14H16N4O3S2/c19-12(10-11-6-2-1-3-7-11)15-13-16-17-14(22-13)23(20,21)18-8-4-5-9-18/h1-3,6-7H,4-5,8-10H2,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.439 g/mol  logS: -4.42223  SlogP: 1.50377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615675  Sterimol/B1: 2.36262  Sterimol/B2: 3.47154  Sterimol/B3: 3.98562
  Sterimol/B4: 7.11327  Sterimol/L: 16.4141 
 
 Surface and Volume Properties
  Accessible surface: 587.509  Positive charged surface: 336.511  Negative charged surface: 250.998  Volume: 297.125
  Hydrophobic surface: 439.128  Hydrophilic surface: 148.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.