MMsINC Database Search


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MMsINC code: MMs01683081

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NCc1sccc1)CC

InChI:

InChI=1/C15H18N2O2S2/c1-3-17(15(19)13-7-6-11(2)21-13)10-14(18)16-9-12-5-4-8-20-12/h4-8H,3,9-10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3709 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -3.61943	SlogP: 3.16292	Reactive groups: 0

Topological Properties
Globularity: 0.0702613	Sterimol/B1: 2.31336	Sterimol/B2: 2.46173	Sterimol/B3: 4.29766
Sterimol/B4: 9.60636	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 545.953	Positive charged surface: 309.439	Negative charged surface: 236.513	Volume: 295.5
Hydrophobic surface: 452.854	Hydrophilic surface: 93.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.