MMsINC Database Search


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MMsINC code: MMs00194321

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃S

SMILES:

Clc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C18H14ClN3O3S/c19-16-6-2-1-5-15(16)18(23)21-13-8-10-14(11-9-13)26(24,25)22-17-7-3-4-12-20-17/h1-12H,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4321 kcal/mol

Physical Properties
Molecular Weight: 387.847 g/mol	logS: -4.80412	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0426083	Sterimol/B1: 3.15419	Sterimol/B2: 3.38961	Sterimol/B3: 4.05457
Sterimol/B4: 7.25778	Sterimol/L: 17.3283

Surface and Volume Properties
Accessible surface: 597.736	Positive charged surface: 292.133	Negative charged surface: 305.603	Volume: 328.125
Hydrophobic surface: 478.022	Hydrophilic surface: 119.714

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