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NCID-ZINC04809132

 MMsINC code: MMs02409241
Type: Neutral
Formula: C7H10N2O2S
SMILES:   SCCC=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C7H10N2O2S/c1-4-5(2-3-12)6(10)9-7(11)8-4/h12H,2-3H2,1H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.44924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.59918  SlogP: 0.4197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107954  Sterimol/B1: 2.15036  Sterimol/B2: 2.82502  Sterimol/B3: 2.87559
  Sterimol/B4: 6.48804  Sterimol/L: 11.8016 
 
 Surface and Volume Properties
  Accessible surface: 358.297  Positive charged surface: 201.11  Negative charged surface: 157.186  Volume: 162.875
  Hydrophobic surface: 157.231  Hydrophilic surface: 201.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.