MMsINC Database Search


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MMsINC code: MMs00002488

Type: Neutral
Formula: C₁₄H₁₅NO₄S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(OC)=O)C

InChI:

InChI=1/C14H15NO4S/c1-19-14(18)11(7-8-20-2)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,11H,7-8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9147 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.53655	SlogP: 1.5773	Reactive groups: 0

Topological Properties
Globularity: 0.152324	Sterimol/B1: 2.22197	Sterimol/B2: 3.92612	Sterimol/B3: 4.26781
Sterimol/B4: 10.4756	Sterimol/L: 13.5011

Surface and Volume Properties
Accessible surface: 526.878	Positive charged surface: 313.633	Negative charged surface: 213.246	Volume: 267
Hydrophobic surface: 397.353	Hydrophilic surface: 129.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.