MMsINC Database Search


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MMsINC code: MMs00187904

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C18H21N3O2S2/c22-25(23,21-13-5-2-6-14-21)17-11-9-16(10-12-17)20-18(24)19-15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.575 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -5.1364	SlogP: 3.6701	Reactive groups: 0

Topological Properties
Globularity: 0.0477321	Sterimol/B1: 2.85337	Sterimol/B2: 3.99984	Sterimol/B3: 4.07734
Sterimol/B4: 5.67171	Sterimol/L: 19.4504

Surface and Volume Properties
Accessible surface: 617.175	Positive charged surface: 369.996	Negative charged surface: 247.179	Volume: 340.75
Hydrophobic surface: 480.713	Hydrophilic surface: 136.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.