MMsINC Database Search


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MMsINC code: MMs01293072

Type: Neutral
Formula: C₁₄H₁₁ClN₄O₂S

SMILES:

Clc1ccc(cc1)-c1n(nnc1)-c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H11ClN4O2S/c15-11-3-1-10(2-4-11)14-9-17-18-19(14)12-5-7-13(8-6-12)22(16,20)21/h1-9H,(H2,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0863 kcal/mol

Physical Properties
Molecular Weight: 334.787 g/mol	logS: -4.41513	SlogP: 2.2351	Reactive groups: 0

Topological Properties
Globularity: 0.0678121	Sterimol/B1: 2.47776	Sterimol/B2: 3.70105	Sterimol/B3: 5.83707
Sterimol/B4: 5.93816	Sterimol/L: 13.9656

Surface and Volume Properties
Accessible surface: 517.091	Positive charged surface: 215.214	Negative charged surface: 301.877	Volume: 275.125
Hydrophobic surface: 328.005	Hydrophilic surface: 189.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01293073
ENAMINE-ZINC03167394