MMsINC Database Search


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MMsINC code: MMs02653282

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7321 kcal/mol

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

Topological Properties
Globularity: 0.0918623	Sterimol/B1: 2.51232	Sterimol/B2: 2.57282	Sterimol/B3: 6.01063
Sterimol/B4: 8.35813	Sterimol/L: 17.0055

Surface and Volume Properties
Accessible surface: 598.517	Positive charged surface: 385.642	Negative charged surface: 212.875	Volume: 335
Hydrophobic surface: 455.676	Hydrophilic surface: 142.841

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.