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NCID-ZINC01645969

 MMsINC code: MMs02286643
Type: Neutral
Formula: C12H10N2O2S
SMILES:   S1C2=C(NC(=O)NC2=O)CC1c1ccccc1
InChI:   InChI=1/C12H10N2O2S/c15-11-10-8(13-12(16)14-11)6-9(17-10)7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,13,14,15,16)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -3.56794  SlogP: 2.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970952  Sterimol/B1: 2.69941  Sterimol/B2: 3.09187  Sterimol/B3: 3.88181
  Sterimol/B4: 4.1063  Sterimol/L: 13.8202 
 
 Surface and Volume Properties
  Accessible surface: 431.145  Positive charged surface: 223.111  Negative charged surface: 208.034  Volume: 213.75
  Hydrophobic surface: 240.093  Hydrophilic surface: 191.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.