MMsINC Database Search


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MMsINC code: MMs03451372

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S₂

SMILES:

S1SC(=CC=C1COc1ccc(-n2ccnc2)cc1)CO

InChI:

InChI=1/C15H14N2O2S2/c18-9-14-5-6-15(21-20-14)10-19-13-3-1-12(2-4-13)17-8-7-16-11-17/h1-8,11,18H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6591 kcal/mol

Physical Properties
Molecular Weight: 318.421 g/mol	logS: -4.94207	SlogP: 3.4062	Reactive groups: 1

Topological Properties
Globularity: 0.0167968	Sterimol/B1: 2.54542	Sterimol/B2: 2.59783	Sterimol/B3: 4.08032
Sterimol/B4: 4.96577	Sterimol/L: 19.4545

Surface and Volume Properties
Accessible surface: 554.486	Positive charged surface: 302.467	Negative charged surface: 252.019	Volume: 286.75
Hydrophobic surface: 445.604	Hydrophilic surface: 108.882

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.