MMsINC Database Search


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MMsINC code: MMs01004989

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NC1CCC(CC1)C)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C21H24N2O2S/c1-3-23-17-7-5-4-6-15(17)19-16(21(23)25)12-18(26-19)20(24)22-14-10-8-13(2)9-11-14/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,24)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3912 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.26493	SlogP: 4.7037	Reactive groups: 0

Topological Properties
Globularity: 0.0538483	Sterimol/B1: 2.46444	Sterimol/B2: 3.21592	Sterimol/B3: 5.46013
Sterimol/B4: 7.3132	Sterimol/L: 16.6658

Surface and Volume Properties
Accessible surface: 627.773	Positive charged surface: 379.581	Negative charged surface: 248.192	Volume: 355.625
Hydrophobic surface: 521.183	Hydrophilic surface: 106.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.