MMsINC Database Search


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MMsINC code: MMs01377463

Type: Ionized
Formula: C₁₇H₁₂Cl₂N₃O₅S₃-

SMILES:

Clc1sc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)Nc1ccc(S(=O)([O-])=[NH
])cc1

InChI:

InChI=1/C17H13Cl2N3O5S3/c18-15-9-14(16(19)28-15)30(26,27)22-12-3-1-10(2-4-12)17(23)21-11-5-7-13(8-6-11)29(20,24)25/h1-9H,(H4,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7134 kcal/mol

Physical Properties
Molecular Weight: 505.403 g/mol	logS: -7.01256	SlogP: 4.0796	Reactive groups: 0

Topological Properties
Globularity: 0.0626854	Sterimol/B1: 2.17361	Sterimol/B2: 4.02742	Sterimol/B3: 4.86935
Sterimol/B4: 8.36233	Sterimol/L: 19.0296

Surface and Volume Properties
Accessible surface: 690.355	Positive charged surface: 217.416	Negative charged surface: 472.939	Volume: 383.875
Hydrophobic surface: 467.474	Hydrophilic surface: 222.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01377462
ENAMINE-ZINC03332220