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MAYBRIDGE-ZINC01042304

 MMsINC code: MMs02154534
Type: Neutral
Formula: C11H13IN2S
SMILES:   Ic1cc(C)c(\N=C\2/SCCN/2)c(c1)C
InChI:   InChI=1/C11H13IN2S/c1-7-5-9(12)6-8(2)10(7)14-11-13-3-4-15-11/h5-6H,3-4H2,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.209 g/mol  logS: -4.19088  SlogP: 3.23194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14392  Sterimol/B1: 2.2411  Sterimol/B2: 2.61255  Sterimol/B3: 4.51372
  Sterimol/B4: 7.27387  Sterimol/L: 13.5029 
 
 Surface and Volume Properties
  Accessible surface: 462.517  Positive charged surface: 257.915  Negative charged surface: 204.602  Volume: 239
  Hydrophobic surface: 390.064  Hydrophilic surface: 72.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.