MMsINC Database Search


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MMsINC code: MMs02653283

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S1CC(N(C1)C(=O)C(CC)c1ccccc1)C(OCC(C)C)=O

InChI:

InChI=1/C18H25NO3S/c1-4-15(14-8-6-5-7-9-14)17(20)19-12-23-11-16(19)18(21)22-10-13(2)3/h5-9,13,15-16H,4,10-12H2,1-3H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0269 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -4.18862	SlogP: 3.2809	Reactive groups: 0

Topological Properties
Globularity: 0.0979156	Sterimol/B1: 2.52378	Sterimol/B2: 5.05305	Sterimol/B3: 5.18244
Sterimol/B4: 6.96903	Sterimol/L: 15.7319

Surface and Volume Properties
Accessible surface: 609.755	Positive charged surface: 396.106	Negative charged surface: 213.649	Volume: 332.25
Hydrophobic surface: 459.952	Hydrophilic surface: 149.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.