MMsINC Database Search


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MMsINC code: MMs02233096

Type: Neutral
Formula: C₁₉H₁₈N₂OS₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SC1CCCC1

InChI:

InChI=1/C19H18N2OS2/c22-17-8-4-1-5-13(17)12-20-14-9-10-16-18(11-14)24-19(21-16)23-15-6-2-3-7-15/h1,4-5,8-12,15,22H,2-3,6-7H2/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8291 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -6.21184	SlogP: 5.7872	Reactive groups: 0

Topological Properties
Globularity: 0.0177584	Sterimol/B1: 2.44199	Sterimol/B2: 2.87552	Sterimol/B3: 3.36666
Sterimol/B4: 6.42579	Sterimol/L: 20.0995

Surface and Volume Properties
Accessible surface: 622.977	Positive charged surface: 369.402	Negative charged surface: 253.575	Volume: 334
Hydrophobic surface: 520.466	Hydrophilic surface: 102.511

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.