MMsINC Database Search


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MMsINC code: MMs02248212

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

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

InChI:

InChI=1/C14H19NO3S/c1-10(16)15-12(13(17)18)14(2,3)19-9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7433 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.18051	SlogP: 2.5541	Reactive groups: 0

Topological Properties
Globularity: 0.0850842	Sterimol/B1: 3.34308	Sterimol/B2: 3.50292	Sterimol/B3: 4.03573
Sterimol/B4: 5.09049	Sterimol/L: 16.3623

Surface and Volume Properties
Accessible surface: 518.959	Positive charged surface: 299.084	Negative charged surface: 219.875	Volume: 270.5
Hydrophobic surface: 361.117	Hydrophilic surface: 157.842

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

MMs02248213
NCID-ZINC01593810