MMsINC Database Search


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MMsINC code: MMs01418694

Type: Neutral
Formula: C₁₇H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(N1CCOCC1)(C)C

InChI:

InChI=1/C17H27N3O4S/c1-17(2,20-9-11-24-12-10-20)13-18-16(21)14-5-7-15(8-6-14)25(22,23)19(3)4/h5-8H,9-13H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0234 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -2.28836	SlogP: 0.7775	Reactive groups: 0

Topological Properties
Globularity: 0.0893474	Sterimol/B1: 3.29761	Sterimol/B2: 4.14158	Sterimol/B3: 4.32749
Sterimol/B4: 6.25122	Sterimol/L: 16.2936

Surface and Volume Properties
Accessible surface: 616.535	Positive charged surface: 437.688	Negative charged surface: 178.846	Volume: 347.875
Hydrophobic surface: 479.236	Hydrophilic surface: 137.299

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

MMs01418695
ENAMINE-ZINC03398719