MMsINC Database Search


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MMsINC code: MMs02060378

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)c1ccccc1)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C21H24N2O3S/c1-2-3-12-23(18-9-5-4-6-10-18)27(25,26)19-13-16-8-7-11-22-20(24)15-17(14-19)21(16)22/h4-6,9-10,13-14H,2-3,7-8,11-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4525 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.83211	SlogP: 3.51724	Reactive groups: 0

Topological Properties
Globularity: 0.151146	Sterimol/B1: 2.36868	Sterimol/B2: 2.5238	Sterimol/B3: 6.84067
Sterimol/B4: 9.23442	Sterimol/L: 14.8969

Surface and Volume Properties
Accessible surface: 608.735	Positive charged surface: 389.175	Negative charged surface: 219.56	Volume: 363.375
Hydrophobic surface: 483.295	Hydrophilic surface: 125.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.