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MMsINC code: MMs00318401

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCN1CCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H20N2O4S/c17-21(18,15-5-8-16-6-1-2-7-16)12-3-4-13-14(11-12)20-10-9-19-13/h3-4,11,15H,1-2,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5721 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -1.92273	SlogP: 0.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0709199	Sterimol/B1: 2.82216	Sterimol/B2: 3.97518	Sterimol/B3: 4.91537
Sterimol/B4: 6.69923	Sterimol/L: 14.9947

Surface and Volume Properties
Accessible surface: 544.673	Positive charged surface: 395.252	Negative charged surface: 149.421	Volume: 283.125
Hydrophobic surface: 438.387	Hydrophilic surface: 106.286

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

MMs00318402
ASINEX-ZINC04216602