MMsINC Database Search


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MMsINC code: MMs00114738

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(OC)cc1

InChI:

InChI=1/C13H21NO3S/c1-4-10-14(11-5-2)18(15,16)13-8-6-12(17-3)7-9-13/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9752 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.40678	SlogP: 2.5059	Reactive groups: 0

Topological Properties
Globularity: 0.103663	Sterimol/B1: 1.969	Sterimol/B2: 2.70946	Sterimol/B3: 5.10618
Sterimol/B4: 8.17393	Sterimol/L: 15.1369

Surface and Volume Properties
Accessible surface: 502.32	Positive charged surface: 340.258	Negative charged surface: 162.061	Volume: 265.5
Hydrophobic surface: 395.588	Hydrophilic surface: 106.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.