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MMsINC code: MMs01072770

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

s1c2c(CCCC2)c(C(O)=O)c1NC(=O)c1ccccc1

InChI:

InChI=1/C16H15NO3S/c18-14(10-6-2-1-3-7-10)17-15-13(16(19)20)11-8-4-5-9-12(11)21-15/h1-3,6-7H,4-5,8-9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1438 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.37809	SlogP: 3.57734	Reactive groups: 0

Topological Properties
Globularity: 0.0196224	Sterimol/B1: 2.97011	Sterimol/B2: 2.97438	Sterimol/B3: 4.2375
Sterimol/B4: 5.21042	Sterimol/L: 16.148

Surface and Volume Properties
Accessible surface: 524.803	Positive charged surface: 304.503	Negative charged surface: 220.3	Volume: 275.625
Hydrophobic surface: 408.725	Hydrophilic surface: 116.078

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01072771
CHEMSTAR-ZINC00078111