MMsINC Database Search


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MMsINC code: MMs00313439

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2)C)CC1

InChI:

InChI=1/C13H17NO4S/c1-10-2-4-12(5-3-10)18-8-13(15)14-11-6-7-19(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2906 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.54353	SlogP: 0.67712	Reactive groups: 0

Topological Properties
Globularity: 0.033277	Sterimol/B1: 3.08374	Sterimol/B2: 3.49691	Sterimol/B3: 3.62898
Sterimol/B4: 4.5017	Sterimol/L: 17.0301

Surface and Volume Properties
Accessible surface: 526.386	Positive charged surface: 303.984	Negative charged surface: 222.402	Volume: 256.125
Hydrophobic surface: 392.864	Hydrophilic surface: 133.522

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