MMsINC Database Search


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MMsINC code: MMs02939443

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=S)NC1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H27N3O3S2/c1-24-16-7-9-17(10-8-16)26(22,23)21-13-11-20(12-14-21)18(25)19-15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2916 kcal/mol

Physical Properties
Molecular Weight: 397.564 g/mol	logS: -4.33018	SlogP: 2.2087	Reactive groups: 0

Topological Properties
Globularity: 0.064324	Sterimol/B1: 2.67651	Sterimol/B2: 3.12635	Sterimol/B3: 5.8122
Sterimol/B4: 6.58642	Sterimol/L: 19.8734

Surface and Volume Properties
Accessible surface: 653.528	Positive charged surface: 452.933	Negative charged surface: 200.595	Volume: 368.875
Hydrophobic surface: 535.129	Hydrophilic surface: 118.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.