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MMsINC code: MMs01355129

Type: Ionized
Formula: C₁₄H₁₀ClN₄O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])c1ccc(cc1)C#N

InChI:

InChI=1/C14H10ClN4O4S2/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,(H-,17,20,21)/q-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.589099 kcal/mol

Physical Properties
Molecular Weight: 397.843 g/mol	logS: -4.15301	SlogP: 1.68138	Reactive groups: 0

Topological Properties
Globularity: 0.116133	Sterimol/B1: 2.71687	Sterimol/B2: 3.53467	Sterimol/B3: 4.47125
Sterimol/B4: 6.4175	Sterimol/L: 16.5774

Surface and Volume Properties
Accessible surface: 557.708	Positive charged surface: 205.881	Negative charged surface: 351.827	Volume: 303.125
Hydrophobic surface: 267.821	Hydrophilic surface: 289.887

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs01355128
ENAMINE-ZINC03294568