MMsINC Database Search


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MMsINC code: MMs01033838

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

s1c(CNCCN2CCC(CC2)Cc2ccccc2)c(cc1C(O)=O)C

InChI:

InChI=1/C21H28N2O2S/c1-16-13-19(21(24)25)26-20(16)15-22-9-12-23-10-7-18(8-11-23)14-17-5-3-2-4-6-17/h2-6,13,18,22H,7-12,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0554 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -3.88426	SlogP: 4.06539	Reactive groups: 0

Topological Properties
Globularity: 0.0384217	Sterimol/B1: 2.49025	Sterimol/B2: 2.61512	Sterimol/B3: 4.38646
Sterimol/B4: 7.23886	Sterimol/L: 20.8604

Surface and Volume Properties
Accessible surface: 682.926	Positive charged surface: 443.218	Negative charged surface: 239.708	Volume: 374.125
Hydrophobic surface: 563.564	Hydrophilic surface: 119.362

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.