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ENAMINE-ZINC03228928

 MMsINC code: MMs01317932
Type: Neutral
Formula: C11H11IN4OS
SMILES:   Ic1cc(C)c(NC(=O)CSc2[nH]ncn2)cc1
InChI:   InChI=1/C11H11IN4OS/c1-7-4-8(12)2-3-9(7)15-10(17)5-18-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.206 g/mol  logS: -4.75494  SlogP: 2.44852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138315  Sterimol/B1: 1.969  Sterimol/B2: 2.43565  Sterimol/B3: 2.77106
  Sterimol/B4: 6.71045  Sterimol/L: 17.4801 
 
 Surface and Volume Properties
  Accessible surface: 512.698  Positive charged surface: 261.353  Negative charged surface: 251.345  Volume: 257.25
  Hydrophobic surface: 323.009  Hydrophilic surface: 189.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.