MMsINC Database Search


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MMsINC code: MMs02891545

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(OC)=O)C

InChI:

InChI=1/C14H19NO4S/c1-18-13(16)12(8-9-20-2)15-14(17)19-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4525 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -3.20965	SlogP: 2.4739	Reactive groups: 0

Topological Properties
Globularity: 0.0506806	Sterimol/B1: 2.1132	Sterimol/B2: 2.93966	Sterimol/B3: 3.59059
Sterimol/B4: 10.6693	Sterimol/L: 15.108

Surface and Volume Properties
Accessible surface: 590.124	Positive charged surface: 377.299	Negative charged surface: 212.825	Volume: 285
Hydrophobic surface: 463.484	Hydrophilic surface: 126.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.