MMsINC Database Search


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MMsINC code: MMs00072499

Type: Neutral
Formula: C₁₀H₁₁NO₃S

SMILES:

S1CC(NC1c1ccccc1O)C(O)=O

InChI:

InChI=1/C10H11NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,9,11-12H,5H2,(H,13,14)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8179 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -1.78072	SlogP: 1.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0590757	Sterimol/B1: 2.54841	Sterimol/B2: 3.13398	Sterimol/B3: 3.15336
Sterimol/B4: 5.84341	Sterimol/L: 12.9618

Surface and Volume Properties
Accessible surface: 409.508	Positive charged surface: 239.73	Negative charged surface: 169.779	Volume: 197.625
Hydrophobic surface: 232.82	Hydrophilic surface: 176.688

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

MMs00072500
ASINEX-ZINC00087068