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MAYBRIDGE-ZINC00151067

 MMsINC code: MMs02141717
Type: Neutral
Formula: C15H15N3O3S2
SMILES:   S1N(c2c(ccc(S(=O)(=O)NCCc3ccncc3)c2)C1=O)C
InChI:   InChI=1/C15H15N3O3S2/c1-18-14-10-12(2-3-13(14)15(19)22-18)23(20,21)17-9-6-11-4-7-16-8-5-11/h2-5,7-8,10,17H,6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.435 g/mol  logS: -3.09807  SlogP: 1.84077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127038  Sterimol/B1: 2.36768  Sterimol/B2: 4.4207  Sterimol/B3: 5.98685
  Sterimol/B4: 6.12135  Sterimol/L: 15.4721 
 
 Surface and Volume Properties
  Accessible surface: 562.458  Positive charged surface: 332.377  Negative charged surface: 230.081  Volume: 299.125
  Hydrophobic surface: 411.838  Hydrophilic surface: 150.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.