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MMsINC code: MMs00562844

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃S

SMILES:

Clc1cc(NC(=O)CSc2ccccc2C(O)=O)ccc1Cl

InChI:

InChI=1/C15H11Cl2NO3S/c16-11-6-5-9(7-12(11)17)18-14(19)8-22-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5961 kcal/mol

Physical Properties
Molecular Weight: 356.229 g/mol	logS: -5.84069	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0131869	Sterimol/B1: 2.6064	Sterimol/B2: 3.22872	Sterimol/B3: 3.39518
Sterimol/B4: 6.46119	Sterimol/L: 17.554

Surface and Volume Properties
Accessible surface: 561.688	Positive charged surface: 247.867	Negative charged surface: 313.821	Volume: 294.125
Hydrophobic surface: 407.914	Hydrophilic surface: 153.774

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

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Ions/Tautomers related molecules

MMs00562845
CHEMBLOCK-ZINC04619633