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NCID-ZINC01707377

 MMsINC code: MMs02335621
Type: Neutral
Formula: C13H16N2O2S
SMILES:   S1CCNC1C(N1Cc2c(C1)cccc2)C(O)=O
InChI:   InChI=1/C13H16N2O2S/c16-13(17)11(12-14-5-6-18-12)15-7-9-3-1-2-4-10(9)8-15/h1-4,11-12,14H,5-8H2,(H,16,17)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -2.16296  SlogP: 1.6507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170245  Sterimol/B1: 2.77598  Sterimol/B2: 3.86533  Sterimol/B3: 4.36692
  Sterimol/B4: 4.95243  Sterimol/L: 13.1643 
 
 Surface and Volume Properties
  Accessible surface: 446.394  Positive charged surface: 319.481  Negative charged surface: 126.914  Volume: 240.875
  Hydrophobic surface: 327.158  Hydrophilic surface: 119.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.