MMsINC Database Search


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MMsINC code: MMs00278907

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2c(nc1SC(C(=O)Nc1ccc(OCC)cc1)C)cccc2

InChI:

InChI=1/C18H18N2O2S2/c1-3-22-14-10-8-13(9-11-14)19-17(21)12(2)23-18-20-15-6-4-5-7-16(15)24-18/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7389 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -6.39436	SlogP: 4.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0233893	Sterimol/B1: 2.97469	Sterimol/B2: 3.02404	Sterimol/B3: 3.57657
Sterimol/B4: 4.97705	Sterimol/L: 21.4719

Surface and Volume Properties
Accessible surface: 622.231	Positive charged surface: 350.185	Negative charged surface: 272.047	Volume: 330.75
Hydrophobic surface: 468.996	Hydrophilic surface: 153.235

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.