MMsINC Database Search


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MMsINC code: MMs01007641

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂S

SMILES:

Clc1cc(N2C(=O)c3sc4c(c3N(CC)C2=O)cccc4)ccc1

InChI:

InChI=1/C18H13ClN2O2S/c1-2-20-15-13-8-3-4-9-14(13)24-16(15)17(22)21(18(20)23)12-7-5-6-11(19)10-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0592 kcal/mol

Physical Properties
Molecular Weight: 356.833 g/mol	logS: -6.26463	SlogP: 5.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0701425	Sterimol/B1: 2.40953	Sterimol/B2: 2.99162	Sterimol/B3: 5.23313
Sterimol/B4: 7.75986	Sterimol/L: 16.1631

Surface and Volume Properties
Accessible surface: 554.388	Positive charged surface: 250.031	Negative charged surface: 300.204	Volume: 308
Hydrophobic surface: 478.726	Hydrophilic surface: 75.662

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.