IBS-ZINC02354615

MMsINC code: MMs01841488

• Type: Neutral
• Formula: C₇H₁₂ClN₂S+
• SMILES: ClCc1nc(sc1)C[NH+](C)C
• InChI: InChI=1/C7H11ClN2S/c1-10(2)4-7-9-6(3-8)5-11-7/h5H,3-4H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=19.8847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.706 g/mol
• logS: -0.82515
• SlogP: 1.0592
• Reactive groups: 1

Topological Properties

• Globularity: 0.088786
• Sterimol/B1: 2.99442
• Sterimol/B2: 3.15375
• Sterimol/B3: 4.11395
• Sterimol/B4: 4.17666
• Sterimol/L: 11.5215

Surface and Volume Properties

• Accessible surface: 386.112
• Positive charged surface: 253.595
• Negative charged surface: 132.517
• Volume: 178.875
• Hydrophobic surface: 244.136
• Hydrophilic surface: 141.976

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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