MMsINC Database Search


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MMsINC code: MMs00139748

Type: Ionized
Formula: C₁₄H₂₃N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H22N2O4S/c1-4-15-7-9-16(10-8-15)21(17,18)12-5-6-13(19-2)14(11-12)20-3/h5-6,11H,4,7-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6646 kcal/mol

Physical Properties
Molecular Weight: 315.414 g/mol	logS: -1.74875	SlogP: -0.3871	Reactive groups: 0

Topological Properties
Globularity: 0.16631	Sterimol/B1: 2.21398	Sterimol/B2: 3.3505	Sterimol/B3: 6.07449
Sterimol/B4: 6.87618	Sterimol/L: 14.5061

Surface and Volume Properties
Accessible surface: 549.13	Positive charged surface: 427.152	Negative charged surface: 121.978	Volume: 299.375
Hydrophobic surface: 422.194	Hydrophilic surface: 126.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00139747
ASINEX-ZINC00562874