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NIH-ZINC02959781

 MMsINC code: MMs02525162
Type: Neutral
Formula: C11H13N3OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCC
InChI:   InChI=1/C11H13N3OS/c1-2-3-7-14-10(15)8-5-4-6-12-9(8)13-11(14)16/h4-6H,2-3,7H2,1H3,(H,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.16419  SlogP: 2.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625757  Sterimol/B1: 2.20717  Sterimol/B2: 3.37899  Sterimol/B3: 4.22346
  Sterimol/B4: 5.87944  Sterimol/L: 14.346 
 
 Surface and Volume Properties
  Accessible surface: 434.601  Positive charged surface: 273.671  Negative charged surface: 160.93  Volume: 219
  Hydrophobic surface: 272.072  Hydrophilic surface: 162.529
 
 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.