MMsINC Database Search


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MMsINC code: MMs02279277

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S(CC(NC(OCc1ccccc1)=O)C(O)=O)C

InChI:

InChI=1/C12H15NO4S/c1-18-8-10(11(14)15)13-12(16)17-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8965 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.59555	SlogP: 1.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0551045	Sterimol/B1: 2.52054	Sterimol/B2: 3.00607	Sterimol/B3: 3.78875
Sterimol/B4: 7.80432	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 520.95	Positive charged surface: 302.753	Negative charged surface: 218.197	Volume: 247.5
Hydrophobic surface: 343.189	Hydrophilic surface: 177.761

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

MMs02279278
NCID-ZINC01635539