MMsINC Database Search


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MMsINC code: MMs01679143

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S(C1CCOC1=O)c1ncc(n1CC)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O2S/c1-2-23-18(14-22-21(23)26-19-12-13-25-20(19)24)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,19H,2,12-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8231 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -7.4138	SlogP: 4.911	Reactive groups: 0

Topological Properties
Globularity: 0.0145387	Sterimol/B1: 2.38009	Sterimol/B2: 2.43603	Sterimol/B3: 3.4471
Sterimol/B4: 6.92023	Sterimol/L: 20.3481

Surface and Volume Properties
Accessible surface: 612.115	Positive charged surface: 368.32	Negative charged surface: 232.67	Volume: 349.5
Hydrophobic surface: 503.298	Hydrophilic surface: 108.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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.