MMsINC Database Search


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MMsINC code: MMs00309896

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C22H25N3O3S/c1-25(2)29(27,28)17-10-8-16(9-11-17)22(26)23-14-15-7-12-21-19(13-15)18-5-3-4-6-20(18)24-21/h7-13,24H,3-6,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4345 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -4.59118	SlogP: 3.49334	Reactive groups: 0

Topological Properties
Globularity: 0.0739167	Sterimol/B1: 2.53843	Sterimol/B2: 3.42507	Sterimol/B3: 5.70258
Sterimol/B4: 7.16895	Sterimol/L: 20.3372

Surface and Volume Properties
Accessible surface: 697.698	Positive charged surface: 479.068	Negative charged surface: 212.888	Volume: 386.125
Hydrophobic surface: 565.434	Hydrophilic surface: 132.264

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.