MMsINC Database Search


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MMsINC code: MMs02206836

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1scc(n1)CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C18H11ClN2O2S/c19-12-7-5-11(6-8-12)17-20-13(10-24-17)9-21-15-4-2-1-3-14(15)16(22)18(21)23/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.766 kcal/mol

Physical Properties
Molecular Weight: 354.817 g/mol	logS: -6.14513	SlogP: 4.4594	Reactive groups: 0

Topological Properties
Globularity: 0.087457	Sterimol/B1: 2.51195	Sterimol/B2: 3.49058	Sterimol/B3: 4.05968
Sterimol/B4: 8.40236	Sterimol/L: 15.1786

Surface and Volume Properties
Accessible surface: 554.476	Positive charged surface: 236.706	Negative charged surface: 317.77	Volume: 307.625
Hydrophobic surface: 447.255	Hydrophilic surface: 107.221

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.