MMsINC Database Search


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MMsINC code: MMs01262451

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S1CC(=O)N(C1)CC(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C16H15NO3S/c18-15-10-21-11-17(15)8-16(19)20-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4635 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.55729	SlogP: 2.6823	Reactive groups: 1

Topological Properties
Globularity: 0.0375504	Sterimol/B1: 3.26551	Sterimol/B2: 3.59169	Sterimol/B3: 3.84085
Sterimol/B4: 6.6907	Sterimol/L: 16.3823

Surface and Volume Properties
Accessible surface: 539.699	Positive charged surface: 303.072	Negative charged surface: 225.556	Volume: 278.625
Hydrophobic surface: 407.613	Hydrophilic surface: 132.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.