MMsINC Database Search


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MMsINC code: MMs01971087

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2onc(n2)-c2cc(ccc2)C)C)cc1

InChI:

InChI=1/C17H16ClN3O3S/c1-12-4-3-5-13(10-12)17-19-16(24-20-17)11-21(2)25(22,23)15-8-6-14(18)7-9-15/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0187 kcal/mol

Physical Properties
Molecular Weight: 377.852 g/mol	logS: -6.0734	SlogP: 3.78552	Reactive groups: 0

Topological Properties
Globularity: 0.138226	Sterimol/B1: 2.64417	Sterimol/B2: 3.73424	Sterimol/B3: 5.19747
Sterimol/B4: 7.12305	Sterimol/L: 14.5501

Surface and Volume Properties
Accessible surface: 557.717	Positive charged surface: 278.849	Negative charged surface: 278.868	Volume: 328.625
Hydrophobic surface: 454.78	Hydrophilic surface: 102.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.