MMsINC Database Search


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MMsINC code: MMs03171479

Type: Neutral
Formula: C₁₉H₁₆ClN₃OS₂

SMILES:

Clc1cc(\N=C/2\S\C(=C/3\Sc4c(N\3C)cccc4)\C(=O)N\2CC)ccc1

InChI:

InChI=1/C19H16ClN3OS2/c1-3-23-17(24)16(18-22(2)14-9-4-5-10-15(14)25-18)26-19(23)21-13-8-6-7-12(20)11-13/h4-11H,3H2,1-2H3/b18-16-,21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.888 kcal/mol

Physical Properties
Molecular Weight: 401.942 g/mol	logS: -6.61469	SlogP: 5.334	Reactive groups: 0

Topological Properties
Globularity: 0.059654	Sterimol/B1: 2.11018	Sterimol/B2: 3.07371	Sterimol/B3: 5.20002
Sterimol/B4: 6.07535	Sterimol/L: 18.6776

Surface and Volume Properties
Accessible surface: 595.381	Positive charged surface: 291.955	Negative charged surface: 303.426	Volume: 347.125
Hydrophobic surface: 459.274	Hydrophilic surface: 136.107

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.