MMsINC Database Search


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MMsINC code: MMs01260649

Type: Ionized
Formula: C₁₃H₁₉N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1cc2OCCCOc2cc1

InChI:

InChI=1/C13H18N2O4S/c16-20(17,15-6-4-14-5-7-15)11-2-3-12-13(10-11)19-9-1-8-18-12/h2-3,10,14H,1,4-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7582 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -1.6412	SlogP: -0.5844	Reactive groups: 0

Topological Properties
Globularity: 0.109178	Sterimol/B1: 2.51209	Sterimol/B2: 3.95945	Sterimol/B3: 4.26247
Sterimol/B4: 5.98549	Sterimol/L: 14.1055

Surface and Volume Properties
Accessible surface: 493.219	Positive charged surface: 372.926	Negative charged surface: 120.293	Volume: 267.125
Hydrophobic surface: 352.891	Hydrophilic surface: 140.328

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:

MMs01260648
ENAMINE-ZINC02628592