MMsINC Database Search


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MMsINC code: MMs00899184

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1c2c(N(CC(=O)NCCc3ccc(cc3)C)C(=O)C1CC)cccc2

InChI:

InChI=1/C21H24N2O2S/c1-3-18-21(25)23(17-6-4-5-7-19(17)26-18)14-20(24)22-13-12-16-10-8-15(2)9-11-16/h4-11,18H,3,12-14H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.622 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.65606	SlogP: 3.57119	Reactive groups: 0

Topological Properties
Globularity: 0.0890059	Sterimol/B1: 2.32768	Sterimol/B2: 2.61747	Sterimol/B3: 5.78871
Sterimol/B4: 8.40457	Sterimol/L: 18.2019

Surface and Volume Properties
Accessible surface: 650.807	Positive charged surface: 401.439	Negative charged surface: 249.368	Volume: 363.375
Hydrophobic surface: 528.822	Hydrophilic surface: 121.985

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.