MMsINC Database Search


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MMsINC code: MMs00237134

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCC1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H24N2O4S/c1-14-7-12-18(28-14)20(25)23(13-19(24)22-16-5-3-4-6-16)17-10-8-15(9-11-17)21(26)27-2/h7-12,16H,3-6,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.745 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.87916	SlogP: 3.54872	Reactive groups: 0

Topological Properties
Globularity: 0.048675	Sterimol/B1: 2.3693	Sterimol/B2: 3.60287	Sterimol/B3: 4.32004
Sterimol/B4: 8.86074	Sterimol/L: 17.5572

Surface and Volume Properties
Accessible surface: 649.037	Positive charged surface: 435.349	Negative charged surface: 213.688	Volume: 374
Hydrophobic surface: 548.923	Hydrophilic surface: 100.114

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.