MMsINC Database Search


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MMsINC code: MMs02020839

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C21H25N3O3S/c1-4-24(5-2)28(26,27)19-9-7-17(8-10-19)21(25)22-14-16-6-11-20-18(13-16)12-15(3)23-20/h6-13,23H,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)=48.198 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.47018	SlogP: 3.70322	Reactive groups: 0

Topological Properties
Globularity: 0.0562823	Sterimol/B1: 2.48108	Sterimol/B2: 3.07062	Sterimol/B3: 5.50119
Sterimol/B4: 7.44566	Sterimol/L: 20.8227

Surface and Volume Properties
Accessible surface: 690.459	Positive charged surface: 406.694	Negative charged surface: 277.713	Volume: 381.125
Hydrophobic surface: 520.091	Hydrophilic surface: 170.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.