MMsINC Database Search


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MMsINC code: MMs00319327

Type: Ionized
Formula: C₁₄H₂₁N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C14H20N2O4S/c1-3-20-14(17)12-4-6-13(7-5-12)21(18,19)16-10-8-15(2)9-11-16/h4-7H,3,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6662 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -2.02972	SlogP: -0.6177	Reactive groups: 0

Topological Properties
Globularity: 0.0914087	Sterimol/B1: 2.50473	Sterimol/B2: 3.73368	Sterimol/B3: 4.79098
Sterimol/B4: 6.5585	Sterimol/L: 16.9046

Surface and Volume Properties
Accessible surface: 549.224	Positive charged surface: 392.692	Negative charged surface: 156.532	Volume: 292
Hydrophobic surface: 377.675	Hydrophilic surface: 171.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00319326
ASINEX-ZINC04230353