MMsINC Database Search


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MMsINC code: MMs00551297

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃S

SMILES:

Clc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ncccc3)ccc2)cc1

InChI:

InChI=1/C18H14ClN3O3S/c19-14-7-9-15(10-8-14)21-18(23)13-4-3-5-16(12-13)26(24,25)22-17-6-1-2-11-20-17/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)=54.6741 kcal/mol

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

Topological Properties
Globularity: 0.0523023	Sterimol/B1: 2.13477	Sterimol/B2: 2.81814	Sterimol/B3: 5.41042
Sterimol/B4: 8.57461	Sterimol/L: 16.6487

Surface and Volume Properties
Accessible surface: 599.118	Positive charged surface: 275.133	Negative charged surface: 323.986	Volume: 329.125
Hydrophobic surface: 479.077	Hydrophilic surface: 120.041

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.