MMsINC Database Search


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MMsINC code: MMs02537290

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C16H18ClN3O3S/c1-24(22,23)20(11-13-4-6-15(17)7-5-13)12-16(21)19-10-14-3-2-8-18-9-14/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3815 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -2.6591	SlogP: 2.3458	Reactive groups: 0

Topological Properties
Globularity: 0.056502	Sterimol/B1: 2.44008	Sterimol/B2: 3.3015	Sterimol/B3: 4.05511
Sterimol/B4: 9.32115	Sterimol/L: 17.2809

Surface and Volume Properties
Accessible surface: 608.043	Positive charged surface: 343.879	Negative charged surface: 264.164	Volume: 324.75
Hydrophobic surface: 490.488	Hydrophilic surface: 117.555

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.