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CHEMBLOCK-ZINC02873636

 MMsINC code: MMs00534124
Type: Neutral
Formula: C11H15N3O3S
SMILES:   S(=O)(=O)(NCC)c1cc2N(C)C(=O)N(c2cc1)C
InChI:   InChI=1/C11H15N3O3S/c1-4-12-18(16,17)8-5-6-9-10(7-8)14(3)11(15)13(9)2/h5-7,12H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.325 g/mol  logS: -1.55976  SlogP: 0.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117726  Sterimol/B1: 2.1762  Sterimol/B2: 4.28056  Sterimol/B3: 5.00748
  Sterimol/B4: 5.57868  Sterimol/L: 13.3185 
 
 Surface and Volume Properties
  Accessible surface: 475.306  Positive charged surface: 326.545  Negative charged surface: 148.761  Volume: 237.375
  Hydrophobic surface: 326.547  Hydrophilic surface: 148.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.