MMsINC Database Search


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MMsINC code: MMs01141548

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7374 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.12467	SlogP: 4.5119	Reactive groups: 0

Topological Properties
Globularity: 0.0544381	Sterimol/B1: 4.08551	Sterimol/B2: 4.2425	Sterimol/B3: 5.38786
Sterimol/B4: 6.44254	Sterimol/L: 19.2395

Surface and Volume Properties
Accessible surface: 657.07	Positive charged surface: 417.603	Negative charged surface: 239.467	Volume: 362.25
Hydrophobic surface: 515.085	Hydrophilic surface: 141.985

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.