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MMsINC code: MMs01672840

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c22-26(24,25)20-13-11-17(12-14-20)15-16-23-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21,23H,15-16H2,(H2,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.752 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.94926	SlogP: 3.35117	Reactive groups: 0

Topological Properties
Globularity: 0.0827256	Sterimol/B1: 2.097	Sterimol/B2: 3.57813	Sterimol/B3: 3.98041
Sterimol/B4: 8.91261	Sterimol/L: 18.2904

Surface and Volume Properties
Accessible surface: 649.359	Positive charged surface: 354.022	Negative charged surface: 295.337	Volume: 354
Hydrophobic surface: 511.003	Hydrophilic surface: 138.356

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

MMs01672841
ENAMINE-ZINC06553053