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MMsINC code: MMs02568760

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)CN(CCC)CCC)-c1ccccc1

InChI:

InChI=1/C21H28N2O3S/c1-4-12-23(13-5-2)15-19(24)22-20-17(21(25)26-6-3)14-18(27-20)16-10-8-7-9-11-16/h7-11,14H,4-6,12-13,15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7478 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.61195	SlogP: 4.6523	Reactive groups: 0

Topological Properties
Globularity: 0.0768358	Sterimol/B1: 2.52371	Sterimol/B2: 5.78769	Sterimol/B3: 6.72613
Sterimol/B4: 8.70951	Sterimol/L: 17.4913

Surface and Volume Properties
Accessible surface: 727.989	Positive charged surface: 480.949	Negative charged surface: 247.04	Volume: 386.5
Hydrophobic surface: 603.065	Hydrophilic surface: 124.924

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

MMs02568761
OTAVA-ZINC01930854