MMsINC Database Search


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MMsINC code: MMs01392253

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

s1c(C)c(cc1C(=O)NCc1ccc(cc1)C(OC)=O)CC

InChI:

InChI=1/C17H19NO3S/c1-4-13-9-15(22-11(13)2)16(19)18-10-12-5-7-14(8-6-12)17(20)21-3/h5-9H,4,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7153 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.47639	SlogP: 3.60189	Reactive groups: 0

Topological Properties
Globularity: 0.0440569	Sterimol/B1: 2.42256	Sterimol/B2: 4.57642	Sterimol/B3: 4.86011
Sterimol/B4: 4.9521	Sterimol/L: 19.3098

Surface and Volume Properties
Accessible surface: 593.126	Positive charged surface: 375.955	Negative charged surface: 217.171	Volume: 306.625
Hydrophobic surface: 481.022	Hydrophilic surface: 112.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.