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NCID-ZINC04809130

 MMsINC code: MMs02409240
Type: Neutral
Formula: C11H12N2S2
SMILES:   SCC(CS)c1nncc2c1cccc2
InChI:   InChI=1/C11H12N2S2/c14-6-9(7-15)11-10-4-2-1-3-8(10)5-12-13-11/h1-5,9,14-15H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.363 g/mol  logS: -4.03687  SlogP: 2.573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155682  Sterimol/B1: 3.36109  Sterimol/B2: 3.75938  Sterimol/B3: 3.76189
  Sterimol/B4: 5.70389  Sterimol/L: 11.9696 
 
 Surface and Volume Properties
  Accessible surface: 428.941  Positive charged surface: 246.148  Negative charged surface: 173.136  Volume: 216.125
  Hydrophobic surface: 325.914  Hydrophilic surface: 103.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.