MMsINC Database Search


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MMsINC code: MMs03054779

Type: Neutral
Formula: C₁₇H₂₂N₂S₂

SMILES:

s1cccc1C(N1CCCNCC1)c1ccc(SC)cc1

InChI:

InChI=1/C17H22N2S2/c1-20-15-7-5-14(6-8-15)17(16-4-2-13-21-16)19-11-3-9-18-10-12-19/h2,4-8,13,17-18H,3,9-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4572 kcal/mol

Physical Properties
Molecular Weight: 318.509 g/mol	logS: -3.96985	SlogP: 3.9502	Reactive groups: 0

Topological Properties
Globularity: 0.190002	Sterimol/B1: 3.10709	Sterimol/B2: 4.07947	Sterimol/B3: 5.15699
Sterimol/B4: 7.78758	Sterimol/L: 14.1213

Surface and Volume Properties
Accessible surface: 546.776	Positive charged surface: 348.39	Negative charged surface: 198.387	Volume: 314.625
Hydrophobic surface: 475.925	Hydrophilic surface: 70.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03054780
PUBCHEM-ZINC03714067