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CHEMDIV-ZINC06817855

 MMsINC code: MMs01041387
Type: Neutral
Formula: C14H18N4O3S2
SMILES:   s1c(nnc1S(=O)(=O)N(CC)CC)NC(=O)Cc1ccccc1
InChI:   InChI=1/C14H18N4O3S2/c1-3-18(4-2)23(20,21)14-17-16-13(22-14)15-12(19)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.455 g/mol  logS: -4.52427  SlogP: 1.74977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675125  Sterimol/B1: 2.40863  Sterimol/B2: 2.48997  Sterimol/B3: 5.56973
  Sterimol/B4: 6.06991  Sterimol/L: 17.4563 
 
 Surface and Volume Properties
  Accessible surface: 589.055  Positive charged surface: 334.826  Negative charged surface: 254.229  Volume: 309.875
  Hydrophobic surface: 399.645  Hydrophilic surface: 189.41
 
 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.