MMsINC Database Search


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MMsINC code: MMs02218291

Type: Neutral
Formula: C₁₈H₂₇N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)N2CCCCC2C)cc1

InChI:

InChI=1/C18H27N3O2S2/c1-15-7-3-6-14-21(15)18(24)19-16-8-10-17(11-9-16)25(22,23)20-12-4-2-5-13-20/h8-11,15H,2-7,12-14H2,1H3,(H,19,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.132 kcal/mol

Physical Properties
Molecular Weight: 381.565 g/mol	logS: -4.52485	SlogP: 3.4324	Reactive groups: 0

Topological Properties
Globularity: 0.0731416	Sterimol/B1: 2.21078	Sterimol/B2: 3.6456	Sterimol/B3: 5.08734
Sterimol/B4: 6.47438	Sterimol/L: 17.5571

Surface and Volume Properties
Accessible surface: 611.045	Positive charged surface: 413.533	Negative charged surface: 197.512	Volume: 354.625
Hydrophobic surface: 477.822	Hydrophilic surface: 133.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.