CHEMBRIDGE-ZINC04700951

MMsINC code: MMs00777965

• Type: Neutral
• Formula: C₁₆H₁₄ClNO₃S
• SMILES: Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(O)=O
• InChI: InChI=1/C16H14ClNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21)

Potential Energy
Epot(MMFF94)=75.3172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.811 g/mol
• logS: -5.11238
• SlogP: 4.23074
• Reactive groups: 0

Topological Properties

• Globularity: 0.0196899
• Sterimol/B1: 2.93448
• Sterimol/B2: 3.00955
• Sterimol/B3: 4.14815
• Sterimol/B4: 6.33483
• Sterimol/L: 16.15

Surface and Volume Properties

• Accessible surface: 541.452
• Positive charged surface: 288.917
• Negative charged surface: 252.535
• Volume: 287.5
• Hydrophobic surface: 435.209
• Hydrophilic surface: 106.243

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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