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MMsINC code: MMs01355128

Type: Neutral
Formula: C₁₄H₁₁ClN₄O₄S₂

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1ccc(cc1)C#N

InChI:

InChI=1/C14H11ClN4O4S2/c15-10-5-11-13(6-12(10)24(17,20)21)25(22,23)19-14(18-11)9-3-1-8(7-16)2-4-9/h1-6,14,18-19H,(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)=-0.834399 kcal/mol

Physical Properties
Molecular Weight: 398.851 g/mol	logS: -4.12862	SlogP: 1.35718	Reactive groups: 0

Topological Properties
Globularity: 0.222541	Sterimol/B1: 3.3332	Sterimol/B2: 4.40279	Sterimol/B3: 5.04882
Sterimol/B4: 6.5366	Sterimol/L: 13.7755

Surface and Volume Properties
Accessible surface: 547.361	Positive charged surface: 245.038	Negative charged surface: 302.323	Volume: 302
Hydrophobic surface: 243.677	Hydrophilic surface: 303.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01355129
ENAMINE-ZINC03294568