MMsINC Database Search


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MMsINC code: MMs01304522

Type: Neutral
Formula: C₁₇H₁₄N₂OS₂

SMILES:

s1c2c(nc1C(O)CCc1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C17H14N2OS2/c20-13(17-19-12-6-2-4-8-15(12)22-17)9-10-16-18-11-5-1-3-7-14(11)21-16/h1-8,13,20H,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0919 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -4.2209	SlogP: 4.66767	Reactive groups: 0

Topological Properties
Globularity: 0.0767921	Sterimol/B1: 2.58796	Sterimol/B2: 2.9568	Sterimol/B3: 5.00816
Sterimol/B4: 5.83493	Sterimol/L: 17.3264

Surface and Volume Properties
Accessible surface: 571.497	Positive charged surface: 301.356	Negative charged surface: 270.141	Volume: 295.875
Hydrophobic surface: 492.863	Hydrophilic surface: 78.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.