MMsINC Database Search


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MMsINC code: MMs00978521

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)N(CCCC)CC)c2cc1

InChI:

InChI=1/C18H23ClN2O2S/c1-4-6-9-21(5-2)18(23)12-24-16-11-17(22)20(3)15-10-13(19)7-8-14(15)16/h7-8,10-11H,4-6,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.993 kcal/mol

Physical Properties
Molecular Weight: 366.913 g/mol	logS: -5.33891	SlogP: 4.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0423857	Sterimol/B1: 2.25625	Sterimol/B2: 3.79304	Sterimol/B3: 4.78653
Sterimol/B4: 6.97206	Sterimol/L: 18.9965

Surface and Volume Properties
Accessible surface: 630.385	Positive charged surface: 378.048	Negative charged surface: 252.337	Volume: 348.625
Hydrophobic surface: 490.996	Hydrophilic surface: 139.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.