MMsINC Database Search


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MMsINC code: MMs03211813

Type: Neutral
Formula: C₁₇H₂₂N₂S₂

SMILES:

S(CC)c1cc(ccc1N)Cc1cc(SCC)c(N)cc1

InChI:

InChI=1/C17H22N2S2/c1-3-20-16-10-12(5-7-14(16)18)9-13-6-8-15(19)17(11-13)21-4-2/h5-8,10-11H,3-4,9,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6377 kcal/mol

Physical Properties
Molecular Weight: 318.509 g/mol	logS: -5.64024	SlogP: 4.66577	Reactive groups: 0

Topological Properties
Globularity: 0.121227	Sterimol/B1: 2.20988	Sterimol/B2: 3.28449	Sterimol/B3: 4.0937
Sterimol/B4: 9.02657	Sterimol/L: 13.1586

Surface and Volume Properties
Accessible surface: 578.829	Positive charged surface: 375.407	Negative charged surface: 203.422	Volume: 317.375
Hydrophobic surface: 372.205	Hydrophilic surface: 206.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.