MAYBRIDGE-ZINC00142763

MMsINC code: MMs02139909

• Type: Tautomer
• Formula: C₉H₁₁Cl₂NS₂
• SMILES: Clc1sc(Cl)cc1CN1CCSCC1
• InChI: InChI=1/C9H11Cl2NS2/c10-8-5-7(9(11)14-8)6-12-1-3-13-4-2-12/h5H,1-4,6H2

Potential Energy
Epot(MMFF94)=39.4965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.232 g/mol
• logS: -4.1419
• SlogP: 3.8701
• Reactive groups: 0

Topological Properties

• Globularity: 0.189988
• Sterimol/B1: 2.76552
• Sterimol/B2: 4.24826
• Sterimol/B3: 4.55549
• Sterimol/B4: 4.61048
• Sterimol/L: 12.6486

Surface and Volume Properties

• Accessible surface: 430.264
• Positive charged surface: 199.111
• Negative charged surface: 231.154
• Volume: 222
• Hydrophobic surface: 379.7
• Hydrophilic surface: 50.564

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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