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MMsINC code: MMs03774357

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1CCCCC1

InChI:

InChI=1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)8-4-2-1-3-5-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.3418 kcal/mol

Physical Properties
Molecular Weight: 379.889 g/mol	logS: -4.18416	SlogP: 1.5976	Reactive groups: 0

Topological Properties
Globularity: 0.170798	Sterimol/B1: 2.3843	Sterimol/B2: 4.10779	Sterimol/B3: 5.49059
Sterimol/B4: 5.72871	Sterimol/L: 14.1846

Surface and Volume Properties
Accessible surface: 533.74	Positive charged surface: 290.777	Negative charged surface: 242.963	Volume: 297.5
Hydrophobic surface: 308.576	Hydrophilic surface: 225.164

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

MMs03774358
PUBCHEM-ZINC06505261