MMsINC Database Search


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MMsINC code: MMs03159338

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C18H24N2O3S/c1-12-7-9-19(10-8-12)17(23)15-11-24-18(20(15)13(2)21)14-5-3-4-6-16(14)22/h3-6,12,15,18,22H,7-11H2,1-2H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.773 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.42783	SlogP: 2.7087	Reactive groups: 0

Topological Properties
Globularity: 0.16044	Sterimol/B1: 3.68257	Sterimol/B2: 4.24533	Sterimol/B3: 5.00387
Sterimol/B4: 5.15621	Sterimol/L: 14.8306

Surface and Volume Properties
Accessible surface: 559.423	Positive charged surface: 380.844	Negative charged surface: 178.579	Volume: 327
Hydrophobic surface: 430.757	Hydrophilic surface: 128.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.