MMsINC Database Search


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MMsINC code: MMs02375700

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

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

InChI:

InChI=1/C13H17NO3S/c1-9(12(13(16)17)14-10(2)15)18-8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5583 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -2.8533	SlogP: 2.164	Reactive groups: 0

Topological Properties
Globularity: 0.14649	Sterimol/B1: 2.11039	Sterimol/B2: 4.12985	Sterimol/B3: 5.08374
Sterimol/B4: 6.0429	Sterimol/L: 14.2384

Surface and Volume Properties
Accessible surface: 513.269	Positive charged surface: 296.532	Negative charged surface: 216.737	Volume: 256.375
Hydrophobic surface: 356.642	Hydrophilic surface: 156.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02375701
NCID-ZINC01868660