MMsINC Database Search


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MMsINC code: MMs00997641

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₃

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccccc1SC

InChI:

InChI=1/C18H18N2O2S3/c1-3-22-12-8-9-14-16(10-12)25-18(20-14)24-11-17(21)19-13-6-4-5-7-15(13)23-2/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1988 kcal/mol

Physical Properties
Molecular Weight: 390.552 g/mol	logS: -7.08855	SlogP: 5.1477	Reactive groups: 0

Topological Properties
Globularity: 0.00954339	Sterimol/B1: 2.64577	Sterimol/B2: 3.25133	Sterimol/B3: 4.92483
Sterimol/B4: 5.99825	Sterimol/L: 21.4426

Surface and Volume Properties
Accessible surface: 664.205	Positive charged surface: 364.249	Negative charged surface: 299.957	Volume: 350.25
Hydrophobic surface: 505.426	Hydrophilic surface: 158.779

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.