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MMsINC code: MMs03025217

Type: Ionized
Formula: C₁₄H₁₂Cl₂N₃O₄S₂-

SMILES:

Clc1cc2NC(Cl)(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])Cc1ccccc1

InChI:

InChI=1/C14H12Cl2N3O4S2/c15-10-6-11-13(7-12(10)24(17,20)21)25(22,23)19-14(16,18-11)8-9-4-2-1-3-5-9/h1-7,18-19H,8H2,(H-,17,20,21)/q-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.4119 kcal/mol

Physical Properties
Molecular Weight: 421.305 g/mol	logS: -4.86002	SlogP: 2.57057	Reactive groups: 0

Topological Properties
Globularity: 0.0682952	Sterimol/B1: 3.26909	Sterimol/B2: 3.31003	Sterimol/B3: 4.50984
Sterimol/B4: 7.17631	Sterimol/L: 16.2043

Surface and Volume Properties
Accessible surface: 560.981	Positive charged surface: 185.527	Negative charged surface: 375.454	Volume: 315.125
Hydrophobic surface: 318.71	Hydrophilic surface: 242.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03025216
PUBCHEM-ZINC03623905