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MMsINC code: MMs03873786

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)COc2cc(C)c(cc2)C)cc1C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O4S/c1-10-3-5-13(7-11(10)2)25-9-16(22)21-18(26)20-12-4-6-15(19)14(8-12)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8268 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.80716	SlogP: 2.21234	Reactive groups: 0

Topological Properties
Globularity: 0.0256856	Sterimol/B1: 2.59304	Sterimol/B2: 3.76401	Sterimol/B3: 3.85064
Sterimol/B4: 6.43096	Sterimol/L: 20.6526

Surface and Volume Properties
Accessible surface: 659.26	Positive charged surface: 300.148	Negative charged surface: 359.113	Volume: 344.5
Hydrophobic surface: 440.626	Hydrophilic surface: 218.634

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

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Parent related molecule:

MMs03873785
PUBCHEM-ZINC06846248