MMsINC Database Search


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MMsINC code: MMs01634479

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(C(=O)Nc2cc(ccc2C)C)c(N2CCCC2)cc1

InChI:

InChI=1/C21H27N3O3S/c1-15-7-8-16(2)19(13-15)22-21(25)18-14-17(28(26,27)23(3)4)9-10-20(18)24-11-5-6-12-24/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.385 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -4.38261	SlogP: 3.40624	Reactive groups: 0

Topological Properties
Globularity: 0.117951	Sterimol/B1: 2.23699	Sterimol/B2: 5.32634	Sterimol/B3: 6.49185
Sterimol/B4: 6.57476	Sterimol/L: 15.7816

Surface and Volume Properties
Accessible surface: 680.451	Positive charged surface: 475.254	Negative charged surface: 205.198	Volume: 385.75
Hydrophobic surface: 591.219	Hydrophilic surface: 89.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.