MMsINC Database Search


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MMsINC code: MMs03140035

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₄S-

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)COc1ccccc1Cl)C(=O)[O-]

InChI:

InChI=1/C16H12Cl2N2O4S/c17-10-6-5-9(15(22)23)7-12(10)19-16(25)20-14(21)8-24-13-4-2-1-3-11(13)18/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7849 kcal/mol

Physical Properties
Molecular Weight: 398.246 g/mol	logS: -6.59361	SlogP: 2.2489	Reactive groups: 0

Topological Properties
Globularity: 0.035982	Sterimol/B1: 3.01732	Sterimol/B2: 4.40923	Sterimol/B3: 4.49854
Sterimol/B4: 5.97809	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 587.827	Positive charged surface: 232.027	Negative charged surface: 355.8	Volume: 324.625
Hydrophobic surface: 385.307	Hydrophilic surface: 202.52

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

search links for this molecule:

Parent related molecule:

MMs03140034
PUBCHEM-ZINC04599738