MMsINC Database Search


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MMsINC code: MMs00913793

Type: Neutral
Formula: C₂₁H₁₆ClNO₂S

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)c2sccc2)cc1

InChI:

InChI=1/C21H16ClNO2S/c22-15-7-9-16(10-8-15)25-12-11-23-14-18(17-4-1-2-5-19(17)23)21(24)20-6-3-13-26-20/h1-10,13-14H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1192 kcal/mol

Physical Properties
Molecular Weight: 381.883 g/mol	logS: -6.02728	SlogP: 5.9326	Reactive groups: 0

Topological Properties
Globularity: 0.0792197	Sterimol/B1: 2.46324	Sterimol/B2: 3.82979	Sterimol/B3: 4.2312
Sterimol/B4: 10.627	Sterimol/L: 17.4019

Surface and Volume Properties
Accessible surface: 633.741	Positive charged surface: 281.756	Negative charged surface: 346.141	Volume: 348.625
Hydrophobic surface: 586.422	Hydrophilic surface: 47.319

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.