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CHEMBRIDGE-ZINC04977470

 MMsINC code: MMs00816549
Type: Neutral
Formula: C9H14NS2+
SMILES:   S1CC[NH+](CC1)Cc1ccsc1
InChI:   InChI=1/C9H13NS2/c1-4-12-8-9(1)7-10-2-5-11-6-3-10/h1,4,8H,2-3,5-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.35 g/mol  logS: -2.02641  SlogP: 1.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167774  Sterimol/B1: 2.57512  Sterimol/B2: 3.88494  Sterimol/B3: 4.11233
  Sterimol/B4: 4.46247  Sterimol/L: 11.9253 
 
 Surface and Volume Properties
  Accessible surface: 398.063  Positive charged surface: 247.968  Negative charged surface: 150.095  Volume: 195.25
  Hydrophobic surface: 332.56  Hydrophilic surface: 65.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00816550
CHEMBRIDGE-ZINC04977470