MMsINC Database Search


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MMsINC code: MMs01316260

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc(C(=O)C)c(n1)-c1ccccc1

InChI:

InChI=1/C18H13ClN2O2S/c1-11(22)16-15(12-5-3-2-4-6-12)20-18(24-16)21-17(23)13-7-9-14(19)10-8-13/h2-10H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1156 kcal/mol

Physical Properties
Molecular Weight: 356.833 g/mol	logS: -6.4209	SlogP: 4.9184	Reactive groups: 0

Topological Properties
Globularity: 0.0188047	Sterimol/B1: 2.00127	Sterimol/B2: 2.62835	Sterimol/B3: 3.26501
Sterimol/B4: 8.70463	Sterimol/L: 18.3288

Surface and Volume Properties
Accessible surface: 584.704	Positive charged surface: 277.354	Negative charged surface: 307.35	Volume: 314.875
Hydrophobic surface: 499.248	Hydrophilic surface: 85.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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.