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MMsINC code: MMs03434200

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1cc(C)c(OCC(=O)NC(=S)Nc2cc(ccc2C)C(=O)[O-])cc1

InChI:

InChI=1/C18H17ClN2O4S/c1-10-3-4-12(17(23)24)8-14(10)20-18(26)21-16(22)9-25-15-6-5-13(19)7-11(15)2/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)=76.6025 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.18026	SlogP: 2.21234	Reactive groups: 0

Topological Properties
Globularity: 0.0481875	Sterimol/B1: 2.1906	Sterimol/B2: 2.44542	Sterimol/B3: 4.95157
Sterimol/B4: 7.3903	Sterimol/L: 19.7465

Surface and Volume Properties
Accessible surface: 656.075	Positive charged surface: 299.648	Negative charged surface: 356.426	Volume: 348
Hydrophobic surface: 451.09	Hydrophilic surface: 204.985

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:

MMs03434199
PUBCHEM-ZINC05897294