MMsINC Database Search


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MMsINC code: MMs00961043

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1ccc(cc1C)C)c1c(noc1C)C

InChI:

InChI=1/C20H21N3O4S/c1-12-5-10-18(13(2)11-12)21-20(24)16-6-8-17(9-7-16)23-28(25,26)19-14(3)22-27-15(19)4/h5-11,23H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5744 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.92423	SlogP: 3.96138	Reactive groups: 0

Topological Properties
Globularity: 0.0733197	Sterimol/B1: 3.23739	Sterimol/B2: 4.09856	Sterimol/B3: 4.55392
Sterimol/B4: 5.22836	Sterimol/L: 18.9806

Surface and Volume Properties
Accessible surface: 643.549	Positive charged surface: 343.44	Negative charged surface: 300.109	Volume: 359.125
Hydrophobic surface: 513.855	Hydrophilic surface: 129.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.