MMsINC Database Search


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MMsINC code: MMs00567002

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1[nH]c(Cc2ccc(O)cc2)c(n1)C

InChI:

InChI=1/C22H23N3O2S/c1-15-19(13-16-8-10-18(26)11-9-16)24-22(23-15)28-14-21(27)25-12-4-6-17-5-2-3-7-20(17)25/h2-3,5,7-11,26H,4,6,12-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7689 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -5.79561	SlogP: 4.08596	Reactive groups: 0

Topological Properties
Globularity: 0.0653122	Sterimol/B1: 2.53993	Sterimol/B2: 2.58001	Sterimol/B3: 6.60948
Sterimol/B4: 6.89476	Sterimol/L: 19.9186

Surface and Volume Properties
Accessible surface: 670.124	Positive charged surface: 427.63	Negative charged surface: 242.494	Volume: 374.875
Hydrophobic surface: 522.526	Hydrophilic surface: 147.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.