MMsINC Database Search


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MMsINC code: MMs01592654

Type: Neutral
Formula: C₁₇H₁₄N₂OS₂

SMILES:

S1\C(=C/c2ccc(cc2)CC)\C(=O)N(c2cccnc2)C1=S

InChI:

InChI=1/C17H14N2OS2/c1-2-12-5-7-13(8-6-12)10-15-16(20)19(17(21)22-15)14-4-3-9-18-11-14/h3-11H,2H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.61 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -5.79281	SlogP: 4.04977	Reactive groups: 0

Topological Properties
Globularity: 0.0371046	Sterimol/B1: 2.82168	Sterimol/B2: 4.33897	Sterimol/B3: 4.77271
Sterimol/B4: 4.77796	Sterimol/L: 18.4332

Surface and Volume Properties
Accessible surface: 555.383	Positive charged surface: 300.622	Negative charged surface: 254.761	Volume: 301.5
Hydrophobic surface: 388.691	Hydrophilic surface: 166.692

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.