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PUBCHEM-ZINC06292438

 MMsINC code: MMs03659872
Type: Neutral
Formula: C10H10ClNOS
SMILES:   Clc1sc(cc1)C(=O)CCNCC#C
InChI:   InChI=1/C10H10ClNOS/c1-2-6-12-7-5-8(13)9-3-4-10(11)14-9/h1,3-4,12H,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.715 g/mol  logS: -3.10952  SlogP: 2.19711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169272  Sterimol/B1: 2.33284  Sterimol/B2: 2.46522  Sterimol/B3: 3.40629
  Sterimol/B4: 4.75861  Sterimol/L: 15.9072 
 
 Surface and Volume Properties
  Accessible surface: 459.663  Positive charged surface: 192.702  Negative charged surface: 266.961  Volume: 208
  Hydrophobic surface: 377.835  Hydrophilic surface: 81.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03659873
PUBCHEM-ZINC06292438