MMsINC Database Search


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MMsINC code: MMs02146423

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)CC)CC3)c2cc1

InChI:

InChI=1/C15H18ClN3O2S/c1-2-22(20,21)19-9-7-18(8-10-19)15-5-6-17-14-11-12(16)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.83 kcal/mol

Physical Properties
Molecular Weight: 339.847 g/mol	logS: -2.99521	SlogP: 2.3599	Reactive groups: 0

Topological Properties
Globularity: 0.0707104	Sterimol/B1: 3.49173	Sterimol/B2: 3.67024	Sterimol/B3: 4.52292
Sterimol/B4: 5.08431	Sterimol/L: 16.8781

Surface and Volume Properties
Accessible surface: 545.386	Positive charged surface: 321.047	Negative charged surface: 219.474	Volume: 298.5
Hydrophobic surface: 433.853	Hydrophilic surface: 111.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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.