MMsINC Database Search


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MMsINC code: MMs02171427

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)c4cc(ccc4)C#N)CC3)c2cc1

InChI:

InChI=1/C20H17ClN4O2S/c21-16-4-5-18-19(13-16)23-7-6-20(18)24-8-10-25(11-9-24)28(26,27)17-3-1-2-15(12-17)14-22/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.536 kcal/mol

Physical Properties
Molecular Weight: 412.901 g/mol	logS: -4.84279	SlogP: 3.27078	Reactive groups: 0

Topological Properties
Globularity: 0.0902124	Sterimol/B1: 2.4852	Sterimol/B2: 5.10312	Sterimol/B3: 5.26988
Sterimol/B4: 6.29402	Sterimol/L: 17.3997

Surface and Volume Properties
Accessible surface: 632.655	Positive charged surface: 333.451	Negative charged surface: 295.477	Volume: 362
Hydrophobic surface: 471.456	Hydrophilic surface: 161.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.