MMsINC Database Search


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MMsINC code: MMs00899183

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1c2c(N(CC(=O)NCc3ccc(cc3)C)C(=O)C1CC)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-3-17-20(24)22(16-6-4-5-7-18(16)25-17)13-19(23)21-12-15-10-8-14(2)9-11-15/h4-11,17H,3,12-13H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5865 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.59459	SlogP: 3.79512	Reactive groups: 0

Topological Properties
Globularity: 0.0460037	Sterimol/B1: 2.3987	Sterimol/B2: 2.55822	Sterimol/B3: 4.74337
Sterimol/B4: 8.08463	Sterimol/L: 17.7039

Surface and Volume Properties
Accessible surface: 618.73	Positive charged surface: 374.164	Negative charged surface: 244.566	Volume: 346.75
Hydrophobic surface: 494.134	Hydrophilic surface: 124.596

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