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MMsINC code: MMs02312507

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C14H19NO3S/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2501 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -4.13411	SlogP: 3.3951	Reactive groups: 0

Topological Properties
Globularity: 0.0537986	Sterimol/B1: 2.55113	Sterimol/B2: 2.55834	Sterimol/B3: 4.3014
Sterimol/B4: 7.29414	Sterimol/L: 16.1531

Surface and Volume Properties
Accessible surface: 538.064	Positive charged surface: 320.138	Negative charged surface: 217.926	Volume: 272.25
Hydrophobic surface: 338.099	Hydrophilic surface: 199.965

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

MMs02312508
NCID-ZINC01677523