PUBCHEM-ZINC06656576

MMsINC code: MMs03836322

• Type: Ionized
• Formula: C₁₉H₁₈ClN₂O₄S-
• SMILES: Clc1cc(C(=O)[O-])c(NC(=S)NC(=O)c2ccc(OCCCC)cc2)cc1
• InChI: InChI=1/C19H19ClN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-9-6-13(20)11-15(16)18(24)25/h4-9,11H,2-3,10H2,1H3,(H,24,25)(H2,21,22,23,27)/p-1

Potential Energy
Epot(MMFF94)=46.1197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.882 g/mol
• logS: -6.87708
• SlogP: 3.0092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0102047
• Sterimol/B1: 2.80519
• Sterimol/B2: 2.92779
• Sterimol/B3: 3.78796
• Sterimol/B4: 7.19981
• Sterimol/L: 21.5914

Surface and Volume Properties

• Accessible surface: 680.374
• Positive charged surface: 337.838
• Negative charged surface: 342.536
• Volume: 362.5
• Hydrophobic surface: 476.487
• Hydrophilic surface: 203.887

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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