MMsINC Database Search


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MMsINC code: MMs00801506

Type: Ionized
Formula: C₁₇H₁₃Cl₂N₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OCC)cc2)cc1C(=O)[O-]

InChI:

InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-3-9(7-13(14)19)15(22)21-17(26)20-10-4-5-12(18)11(8-10)16(23)24/h3-8H,2H2,1H3,(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)=72.292 kcal/mol

Physical Properties
Molecular Weight: 412.273 g/mol	logS: -6.89438	SlogP: 2.8824	Reactive groups: 0

Topological Properties
Globularity: 0.0366168	Sterimol/B1: 3.05196	Sterimol/B2: 3.98859	Sterimol/B3: 5.08726
Sterimol/B4: 5.39445	Sterimol/L: 20.3292

Surface and Volume Properties
Accessible surface: 653.432	Positive charged surface: 269.994	Negative charged surface: 383.438	Volume: 343.625
Hydrophobic surface: 430.272	Hydrophilic surface: 223.16

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:

MMs00801505
CHEMBRIDGE-ZINC04845177