NCID-ZINC01575675

MMsINC code: MMs02234413

• Type: Neutral
• Formula: C₇H₆ClS-
• SMILES: Clc1cc([S-])c(cc1)C
• InChI: InChI=1/C7H7ClS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3/p-1

Potential Energy
Epot(MMFF94)=14.2432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.644 g/mol
• logS: -3.43142
• SlogP: 2.55422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0280924
• Sterimol/B1: 2.38127
• Sterimol/B2: 2.38203
• Sterimol/B3: 3.55276
• Sterimol/B4: 5.26209
• Sterimol/L: 10.0466

Surface and Volume Properties

• Accessible surface: 328.155
• Positive charged surface: 111.901
• Negative charged surface: 216.254
• Volume: 143.375
• Hydrophobic surface: 261.799
• Hydrophilic surface: 66.356

Pharmacophoric Properties

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