MMsINC Database Search


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MMsINC code: MMs01667425

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S(C(C)(C)C)CC(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C18H25NO3S/c1-18(2,3)23-12-17(21)22-11-16(20)19-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15H,6,8,10-12H2,1-3H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6166 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -4.81355	SlogP: 3.35057	Reactive groups: 1

Topological Properties
Globularity: 0.0301513	Sterimol/B1: 2.08472	Sterimol/B2: 3.75582	Sterimol/B3: 4.78952
Sterimol/B4: 6.29996	Sterimol/L: 18.934

Surface and Volume Properties
Accessible surface: 624.882	Positive charged surface: 406.388	Negative charged surface: 218.494	Volume: 330.25
Hydrophobic surface: 464.02	Hydrophilic surface: 160.862

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

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.