MMsINC Database Search


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MMsINC code: MMs01669492

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1Sc1ncccc1C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C20H17ClN2O2S/c1-13-9-10-17(25-2)16(12-13)23-19(24)14-6-5-11-22-20(14)26-18-8-4-3-7-15(18)21/h3-12H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.113 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -6.51184	SlogP: 5.45552	Reactive groups: 0

Topological Properties
Globularity: 0.0438125	Sterimol/B1: 1.969	Sterimol/B2: 2.70875	Sterimol/B3: 5.17002
Sterimol/B4: 9.5337	Sterimol/L: 17.0529

Surface and Volume Properties
Accessible surface: 638.006	Positive charged surface: 380.907	Negative charged surface: 257.099	Volume: 349.375
Hydrophobic surface: 585.792	Hydrophilic surface: 52.214

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.