MMsINC Database Search


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MMsINC code: MMs02946358

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H28N2O3S/c1-5-22-20(24)15-23(12-11-19-9-7-6-8-10-19)27(25,26)21-17(3)13-16(2)14-18(21)4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.924 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -4.42245	SlogP: 2.98133	Reactive groups: 0

Topological Properties
Globularity: 0.143533	Sterimol/B1: 2.25743	Sterimol/B2: 3.00478	Sterimol/B3: 5.85288
Sterimol/B4: 10.0868	Sterimol/L: 15.5967

Surface and Volume Properties
Accessible surface: 644.675	Positive charged surface: 400.803	Negative charged surface: 243.872	Volume: 379.25
Hydrophobic surface: 553.755	Hydrophilic surface: 90.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.