MMsINC Database Search


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MMsINC code: MMs00170161

Type: Neutral
Formula: C₁₇H₁₃ClN₄O₃S

SMILES:

Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H13ClN4O3S/c18-15-5-2-1-4-14(15)16(23)21-12-6-8-13(9-7-12)26(24,25)22-17-19-10-3-11-20-17/h1-11H,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3676 kcal/mol

Physical Properties
Molecular Weight: 388.835 g/mol	logS: -5.2556	SlogP: 3.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0335501	Sterimol/B1: 3.12712	Sterimol/B2: 3.19332	Sterimol/B3: 3.88909
Sterimol/B4: 7.23477	Sterimol/L: 17.6849

Surface and Volume Properties
Accessible surface: 590.746	Positive charged surface: 309.03	Negative charged surface: 281.716	Volume: 325
Hydrophobic surface: 449.444	Hydrophilic surface: 141.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.