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MMsINC code: MMs02313541

Type: Neutral
Formula: C₉H₁₃NO₃S

SMILES:

S(O)(=O)(=O)C(NCc1ccccc1)C

InChI:

InChI=1/C9H13NO3S/c1-8(14(11,12)13)10-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,11,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4327 kcal/mol

Physical Properties
Molecular Weight: 215.273 g/mol	logS: -1.35387	SlogP: 0.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0668823	Sterimol/B1: 2.40606	Sterimol/B2: 2.94319	Sterimol/B3: 3.60845
Sterimol/B4: 5.60614	Sterimol/L: 13.0324

Surface and Volume Properties
Accessible surface: 412.958	Positive charged surface: 227.089	Negative charged surface: 185.868	Volume: 193.75
Hydrophobic surface: 267.626	Hydrophilic surface: 145.332

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02313542
NCID-ZINC01678911