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MMsINC code: MMs01714465

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C21H20N2O3S/c22-27(25,26)19-12-10-17(11-13-19)15-23-21(24)20-9-5-4-8-18(20)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)(H2,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0688 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.6419	SlogP: 3.12117	Reactive groups: 0

Topological Properties
Globularity: 0.0453288	Sterimol/B1: 2.74079	Sterimol/B2: 3.66867	Sterimol/B3: 3.68297
Sterimol/B4: 6.37548	Sterimol/L: 20.8027

Surface and Volume Properties
Accessible surface: 653.683	Positive charged surface: 361.995	Negative charged surface: 291.688	Volume: 352.5
Hydrophobic surface: 486.833	Hydrophilic surface: 166.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01714466
ENAMINE-ZINC06939286