MMsINC Database Search


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MMsINC code: MMs01963086

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃S

SMILES:

Clc1ccc(NS(=O)(=O)NC(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C15H12ClN3O3S/c16-10-5-7-11(8-6-10)18-23(21,22)19-15(20)13-9-17-14-4-2-1-3-12(13)14/h1-9,17-18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.20983 kcal/mol

Physical Properties
Molecular Weight: 349.798 g/mol	logS: -4.29944	SlogP: 2.908	Reactive groups: 0

Topological Properties
Globularity: 0.134034	Sterimol/B1: 2.29814	Sterimol/B2: 4.34398	Sterimol/B3: 5.91871
Sterimol/B4: 6.28518	Sterimol/L: 15.1986

Surface and Volume Properties
Accessible surface: 547.133	Positive charged surface: 225.57	Negative charged surface: 315.72	Volume: 288.25
Hydrophobic surface: 383.592	Hydrophilic surface: 163.541

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