MMsINC Database Search


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MMsINC code: MMs02749478

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)COc1cc(N(C)C)ccc1

InChI:

InChI=1/C21H26N2O4S/c1-4-26-21(25)19-16-10-5-6-11-17(16)28-20(19)22-18(24)13-27-15-9-7-8-14(12-15)23(2)3/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.856 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -5.12186	SlogP: 3.88704	Reactive groups: 0

Topological Properties
Globularity: 0.0192712	Sterimol/B1: 2.08155	Sterimol/B2: 2.51879	Sterimol/B3: 4.77853
Sterimol/B4: 10.3036	Sterimol/L: 20.149

Surface and Volume Properties
Accessible surface: 714.262	Positive charged surface: 513.903	Negative charged surface: 200.359	Volume: 384.625
Hydrophobic surface: 614.107	Hydrophilic surface: 100.155

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.