MMsINC Database Search


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MMsINC code: MMs01636138

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCCCC

InChI:

InChI=1/C20H24N2O3S/c1-2-3-6-13-21-20(23)17-9-7-10-18(15-17)26(24,25)22-14-12-16-8-4-5-11-19(16)22/h4-5,7-11,15H,2-3,6,12-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5553 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.01172	SlogP: 3.35797	Reactive groups: 0

Topological Properties
Globularity: 0.0549392	Sterimol/B1: 3.42169	Sterimol/B2: 4.10722	Sterimol/B3: 5.5757
Sterimol/B4: 5.65276	Sterimol/L: 20.3932

Surface and Volume Properties
Accessible surface: 651.45	Positive charged surface: 406.731	Negative charged surface: 244.719	Volume: 355.625
Hydrophobic surface: 534.703	Hydrophilic surface: 116.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.