MMsINC Database Search


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MMsINC code: MMs02150916

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2n(nc(c2)-c2ccccc2)C)ccc1C

InChI:

InChI=1/C17H16ClN3O2S/c1-12-8-9-14(10-15(12)18)24(22,23)20-17-11-16(19-21(17)2)13-6-4-3-5-7-13/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0173 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -4.97797	SlogP: 4.20892	Reactive groups: 0

Topological Properties
Globularity: 0.152429	Sterimol/B1: 2.09494	Sterimol/B2: 2.48855	Sterimol/B3: 5.969
Sterimol/B4: 9.34473	Sterimol/L: 14.9031

Surface and Volume Properties
Accessible surface: 576.929	Positive charged surface: 293.157	Negative charged surface: 283.772	Volume: 317.75
Hydrophobic surface: 478.743	Hydrophilic surface: 98.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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.