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MMsINC code: MMs03025216

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃O₄S₂

SMILES:

Clc1cc2NC(Cl)(NS(=O)(=O)c2cc1S(=O)(=O)N)Cc1ccccc1

InChI:

InChI=1/C14H13Cl2N3O4S2/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,(H2,17,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.2998 kcal/mol

Physical Properties
Molecular Weight: 422.313 g/mol	logS: -4.83563	SlogP: 2.24637	Reactive groups: 0

Topological Properties
Globularity: 0.079434	Sterimol/B1: 2.56413	Sterimol/B2: 3.3095	Sterimol/B3: 4.11486
Sterimol/B4: 7.91874	Sterimol/L: 15.2046

Surface and Volume Properties
Accessible surface: 551.372	Positive charged surface: 219.568	Negative charged surface: 331.804	Volume: 314.375
Hydrophobic surface: 281.88	Hydrophilic surface: 269.492

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03025217
PUBCHEM-ZINC03623905