MMsINC Database Search


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MMsINC code: MMs02056210

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)c2ccccc2OCC)CC1

InChI:

InChI=1/C13H17NO4S/c1-2-18-12-6-4-3-5-11(12)13(15)14-10-7-8-19(16,17)9-10/h3-6,10H,2,7-9H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1867 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.37038	SlogP: 1.0022	Reactive groups: 0

Topological Properties
Globularity: 0.0541708	Sterimol/B1: 1.969	Sterimol/B2: 3.22226	Sterimol/B3: 3.8843
Sterimol/B4: 8.68637	Sterimol/L: 13.6642

Surface and Volume Properties
Accessible surface: 510.472	Positive charged surface: 308.976	Negative charged surface: 201.497	Volume: 256.125
Hydrophobic surface: 383.172	Hydrophilic surface: 127.3

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.