MMsINC Database Search


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MMsINC code: MMs01260648

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCNCC1)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8034 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.66559	SlogP: 0.4418	Reactive groups: 0

Topological Properties
Globularity: 0.0589875	Sterimol/B1: 2.71282	Sterimol/B2: 3.56075	Sterimol/B3: 3.60197
Sterimol/B4: 5.81254	Sterimol/L: 14.7351

Surface and Volume Properties
Accessible surface: 492.055	Positive charged surface: 365.97	Negative charged surface: 126.084	Volume: 261.875
Hydrophobic surface: 389.145	Hydrophilic surface: 102.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01260649
ENAMINE-ZINC02628592