MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02822295

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(C)c1ccccc1

InChI:

InChI=1/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)/t9-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.31336 kcal/mol

Physical Properties
Molecular Weight: 401.895 g/mol	logS: -4.04093	SlogP: 1.821	Reactive groups: 0

Topological Properties
Globularity: 0.106262	Sterimol/B1: 2.46944	Sterimol/B2: 3.43221	Sterimol/B3: 4.40889
Sterimol/B4: 7.24693	Sterimol/L: 14.7817

Surface and Volume Properties
Accessible surface: 557.25	Positive charged surface: 268.541	Negative charged surface: 288.709	Volume: 317.75
Hydrophobic surface: 315.068	Hydrophilic surface: 242.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs02822296
PUBCHEM-ZINC01842745