MMsINC Database Search


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MMsINC code: MMs02055580

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC1CC(=O)N(C1)c1cc(C)c(cc1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H22N2O4S/c1-13-4-7-18(10-14(13)2)22-12-17(11-20(22)24)21-27(25,26)19-8-5-16(6-9-19)15(3)23/h4-10,17,21H,11-12H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8392 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.40417	SlogP: 2.58984	Reactive groups: 0

Topological Properties
Globularity: 0.0608311	Sterimol/B1: 3.48956	Sterimol/B2: 4.34671	Sterimol/B3: 4.52958
Sterimol/B4: 5.56688	Sterimol/L: 18.9292

Surface and Volume Properties
Accessible surface: 629.59	Positive charged surface: 343.79	Negative charged surface: 285.801	Volume: 356.125
Hydrophobic surface: 474.081	Hydrophilic surface: 155.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.