MMsINC Database Search


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MMsINC code: MMs03310742

Type: Neutral
Formula: C₂₂H₂₉NO₂S

SMILES:

S(C(C(=O)[O-])c1ccc(cc1)-c1ccccc1)(CC)=[CH]C[NH+](CC)CC

InChI:

InChI=1/C22H29NO2S/c1-4-23(5-2)16-17-26(6-3)21(22(24)25)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,17,21H,4-6,16H2,1-3H3,(H,24,25)/t21-,26+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.0892 kcal/mol

Physical Properties
Molecular Weight: 371.545 g/mol	logS: -5.73928	SlogP: 1.96479	Reactive groups: 0

Topological Properties
Globularity: 0.115358	Sterimol/B1: 2.4383	Sterimol/B2: 4.24458	Sterimol/B3: 4.89685
Sterimol/B4: 9.53283	Sterimol/L: 17.9172

Surface and Volume Properties
Accessible surface: 644.068	Positive charged surface: 404.647	Negative charged surface: 234.202	Volume: 388.625
Hydrophobic surface: 524.5	Hydrophilic surface: 119.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
Chiral centers: 2

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.