MMsINC Database Search


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MMsINC code: MMs01032821

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1NC(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)C

InChI:

InChI=1/C18H16ClN3O3S/c1-22(12-17(23)21-15-9-3-2-8-14(15)19)26(24,25)16-10-4-6-13-7-5-11-20-18(13)16/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2073 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -4.6177	SlogP: 3.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0668978	Sterimol/B1: 2.72602	Sterimol/B2: 4.17285	Sterimol/B3: 5.13612
Sterimol/B4: 7.27276	Sterimol/L: 17.6936

Surface and Volume Properties
Accessible surface: 601.353	Positive charged surface: 320.192	Negative charged surface: 275.736	Volume: 335.75
Hydrophobic surface: 514.186	Hydrophilic surface: 87.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.