MMsINC Database Search


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MMsINC code: MMs02712773

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(CCC)C)c1ccc(OCC)cc1

InChI:

InChI=1/C13H21NO3S/c1-4-6-11(3)14-18(15,16)13-9-7-12(8-10-13)17-5-2/h7-11,14H,4-6H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2069 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.97186	SlogP: 2.5522	Reactive groups: 0

Topological Properties
Globularity: 0.0629076	Sterimol/B1: 2.83504	Sterimol/B2: 3.69377	Sterimol/B3: 3.88109
Sterimol/B4: 5.82733	Sterimol/L: 16.6523

Surface and Volume Properties
Accessible surface: 518.479	Positive charged surface: 335.119	Negative charged surface: 183.36	Volume: 264
Hydrophobic surface: 373.235	Hydrophilic surface: 145.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.