MMsINC Database Search


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MMsINC code: MMs02866589

Type: Neutral
Formula: C₂₂H₁₄ClN₃S₂

SMILES:

Clc1ccc(cc1)-c1cc(nc(SCc2ncccc2)c1C#N)-c1sccc1

InChI:

InChI=1/C22H14ClN3S2/c23-16-8-6-15(7-9-16)18-12-20(21-5-3-11-27-21)26-22(19(18)13-24)28-14-17-4-1-2-10-25-17/h1-12H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2118 kcal/mol

Physical Properties
Molecular Weight: 419.96 g/mol	logS: -7.65141	SlogP: 6.95588	Reactive groups: 0

Topological Properties
Globularity: 0.0481547	Sterimol/B1: 2.41366	Sterimol/B2: 4.04788	Sterimol/B3: 4.82236
Sterimol/B4: 9.68301	Sterimol/L: 18.9491

Surface and Volume Properties
Accessible surface: 678.664	Positive charged surface: 301.017	Negative charged surface: 373.083	Volume: 377.75
Hydrophobic surface: 567.119	Hydrophilic surface: 111.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.