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PUBCHEM-ZINC02024660

 MMsINC code: MMs02857618
Type: Neutral
Formula: C10H14N4O2S
SMILES:   S(C)c1[nH]c2c(n1)N(CC)C(=O)N(CC)C2=O
InChI:   InChI=1/C10H14N4O2S/c1-4-13-7-6(11-9(12-7)17-3)8(15)14(5-2)10(13)16/h4-5H2,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -3.07188  SlogP: 1.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692568  Sterimol/B1: 2.08182  Sterimol/B2: 2.44587  Sterimol/B3: 3.73141
  Sterimol/B4: 7.5536  Sterimol/L: 14.1304 
 
 Surface and Volume Properties
  Accessible surface: 457.944  Positive charged surface: 291.177  Negative charged surface: 166.768  Volume: 227.75
  Hydrophobic surface: 256.532  Hydrophilic surface: 201.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.