MMsINC Database Search


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MMsINC code: MMs02918950

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1c(n(nc1C)Cc1ccc(cc1)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O3S/c1-14-5-7-17(8-6-14)13-23-16(3)20(15(2)21-23)22-27(24,25)19-11-9-18(26-4)10-12-19/h5-12,22H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7243 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.29575	SlogP: 3.93246	Reactive groups: 0

Topological Properties
Globularity: 0.118214	Sterimol/B1: 4.28493	Sterimol/B2: 4.86774	Sterimol/B3: 4.99577
Sterimol/B4: 5.55562	Sterimol/L: 18.0563

Surface and Volume Properties
Accessible surface: 638.967	Positive charged surface: 398.134	Negative charged surface: 240.833	Volume: 365.5
Hydrophobic surface: 538.321	Hydrophilic surface: 100.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.