MMsINC Database Search


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MMsINC code: MMs02531372

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NCCc1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C21H25N3O4S/c1-16(25)24-14-11-18-15-19(7-8-20(18)24)29(27,28)23-13-10-21(26)22-12-9-17-5-3-2-4-6-17/h2-8,15,23H,9-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5108 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.39405	SlogP: 1.62284	Reactive groups: 0

Topological Properties
Globularity: 0.0488482	Sterimol/B1: 2.2701	Sterimol/B2: 2.69253	Sterimol/B3: 5.25327
Sterimol/B4: 9.49836	Sterimol/L: 20.0657

Surface and Volume Properties
Accessible surface: 721.94	Positive charged surface: 443.771	Negative charged surface: 278.169	Volume: 387.375
Hydrophobic surface: 554.832	Hydrophilic surface: 167.108

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.