MMsINC Database Search


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MMsINC code: MMs03164324

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1cc(n(c1C)-c1ccc(cc1)CC)C)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O2S/c1-5-19-8-10-21(11-9-19)25-17(3)14-20(18(25)4)15-23-24-28(26,27)22-12-6-16(2)7-13-22/h6-15,24H,5H2,1-4H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.372 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.76357	SlogP: 4.27733	Reactive groups: 0

Topological Properties
Globularity: 0.102411	Sterimol/B1: 2.43638	Sterimol/B2: 4.2253	Sterimol/B3: 4.60554
Sterimol/B4: 9.60912	Sterimol/L: 15.8358

Surface and Volume Properties
Accessible surface: 683.468	Positive charged surface: 403.944	Negative charged surface: 279.524	Volume: 387.375
Hydrophobic surface: 544.46	Hydrophilic surface: 139.008

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.