MMsINC Database Search


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MMsINC code: MMs01648191

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CNc2ccc(cc2)C(=O)C)ccc1

InChI:

InChI=1/C20H25N3O4S/c1-4-23(5-2)28(26,27)19-8-6-7-18(13-19)22-20(25)14-21-17-11-9-16(10-12-17)15(3)24/h6-13,21H,4-5,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9689 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.05802	SlogP: 2.9703	Reactive groups: 0

Topological Properties
Globularity: 0.0419071	Sterimol/B1: 2.46757	Sterimol/B2: 2.75226	Sterimol/B3: 5.17042
Sterimol/B4: 7.59943	Sterimol/L: 21.5944

Surface and Volume Properties
Accessible surface: 686.521	Positive charged surface: 408.795	Negative charged surface: 277.725	Volume: 378.25
Hydrophobic surface: 486.751	Hydrophilic surface: 199.77

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.