MMsINC Database Search


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MMsINC code: MMs01670302

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1c2c(n(c1)C)cccc2)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H25N3O3S/c1-25-15-20(19-9-5-6-10-21(19)25)22(26)23-24-29(27,28)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h5-6,9-16,24H,2-4,7-8H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9829 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -6.68978	SlogP: 4.2085	Reactive groups: 0

Topological Properties
Globularity: 0.0350125	Sterimol/B1: 2.0996	Sterimol/B2: 3.09898	Sterimol/B3: 3.81878
Sterimol/B4: 10.0941	Sterimol/L: 18.6458

Surface and Volume Properties
Accessible surface: 680.641	Positive charged surface: 415.933	Negative charged surface: 258.869	Volume: 386.25
Hydrophobic surface: 543.507	Hydrophilic surface: 137.134

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.