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MMsINC code: MMs01424129

Type: Neutral
Formula: C₁₆H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCC#N)c1cc2OCCCOc2cc1

InChI:

InChI=1/C16H21N3O4S/c17-5-1-6-18-7-9-19(10-8-18)24(20,21)14-3-4-15-16(13-14)23-12-2-11-22-15/h3-4,13H,1-2,6-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8557 kcal/mol

Physical Properties
Molecular Weight: 351.427 g/mol	logS: -2.05583	SlogP: 1.06788	Reactive groups: 0

Topological Properties
Globularity: 0.0508661	Sterimol/B1: 2.75038	Sterimol/B2: 3.7517	Sterimol/B3: 4.23296
Sterimol/B4: 5.79628	Sterimol/L: 19.4251

Surface and Volume Properties
Accessible surface: 581.75	Positive charged surface: 414.289	Negative charged surface: 167.461	Volume: 316
Hydrophobic surface: 423.353	Hydrophilic surface: 158.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs01424130
ENAMINE-ZINC03408261