MMsINC Database Search


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MMsINC code: MMs00677201

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

s1cccc1CC(=O)NCc1cc(ccc1)CNC(=O)Cc1sccc1

InChI:

InChI=1/C20H20N2O2S2/c23-19(11-17-6-2-8-25-17)21-13-15-4-1-5-16(10-15)14-22-20(24)12-18-7-3-9-26-18/h1-10H,11-14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3342 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -4.94922	SlogP: 4.06014	Reactive groups: 0

Topological Properties
Globularity: 0.0346577	Sterimol/B1: 2.37176	Sterimol/B2: 2.78919	Sterimol/B3: 4.08926
Sterimol/B4: 9.40815	Sterimol/L: 21.3452

Surface and Volume Properties
Accessible surface: 696.808	Positive charged surface: 384.865	Negative charged surface: 311.943	Volume: 360.375
Hydrophobic surface: 600.719	Hydrophilic surface: 96.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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.