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CHEMBRIDGE-ZINC04740831

 MMsINC code: MMs00781952
Type: Neutral
Formula: C11H13ClN2OS
SMILES:   Clc1cc2nc(SCCN(C)C)oc2cc1
InChI:   InChI=1/C11H13ClN2OS/c1-14(2)5-6-16-11-13-9-7-8(12)3-4-10(9)15-11/h3-4,7H,5-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.757 g/mol  logS: -4.27021  SlogP: 3.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254222  Sterimol/B1: 2.33165  Sterimol/B2: 3.69802  Sterimol/B3: 3.93527
  Sterimol/B4: 4.01865  Sterimol/L: 16.5326 
 
 Surface and Volume Properties
  Accessible surface: 483.489  Positive charged surface: 294.615  Negative charged surface: 188.874  Volume: 233.625
  Hydrophobic surface: 396.402  Hydrophilic surface: 87.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00781953
CHEMBRIDGE-ZINC04740831