MMsINC Database Search


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MMsINC code: MMs02002249

Type: Neutral
Formula: C₁₉H₁₆N₄OS₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1nccn1-c1ccccc1)C

InChI:

InChI=1/C19H16N4OS2/c1-13-7-8-15-16(11-13)26-18(21-15)22-17(24)12-25-19-20-9-10-23(19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1776 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -7.08731	SlogP: 4.52122	Reactive groups: 0

Topological Properties
Globularity: 0.0138144	Sterimol/B1: 3.00505	Sterimol/B2: 3.23808	Sterimol/B3: 4.83628
Sterimol/B4: 6.4053	Sterimol/L: 19.3632

Surface and Volume Properties
Accessible surface: 653.328	Positive charged surface: 372.641	Negative charged surface: 280.686	Volume: 347.875
Hydrophobic surface: 521.814	Hydrophilic surface: 131.514

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.