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MMsINC code: MMs01566456

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1ccccc1C

InChI:

InChI=1/C14H14ClN3O4S2/c1-8-4-2-3-5-9(8)14-17-11-6-10(15)12(23(16,19)20)7-13(11)24(21,22)18-14/h2-7,14,17-18H,1H3,(H2,16,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0426 kcal/mol

Physical Properties
Molecular Weight: 387.868 g/mol	logS: -4.25161	SlogP: 1.79392	Reactive groups: 0

Topological Properties
Globularity: 0.140239	Sterimol/B1: 3.80966	Sterimol/B2: 4.23386	Sterimol/B3: 4.45864
Sterimol/B4: 5.8499	Sterimol/L: 14.5311

Surface and Volume Properties
Accessible surface: 532.704	Positive charged surface: 248.318	Negative charged surface: 284.386	Volume: 298.75
Hydrophobic surface: 304.261	Hydrophilic surface: 228.443

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

MMs01566457
ENAMINE-ZINC04933168