MMsINC Database Search


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MMsINC code: MMs02278918

Type: Tautomer
Formula: C₁₈H₂₄N₂S₂

SMILES:

S(SCC(N)Cc1ccccc1)CC(N)Cc1ccccc1

InChI:

InChI=1/C18H24N2S2/c19-17(11-15-7-3-1-4-8-15)13-21-22-14-18(20)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,19-20H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.272 kcal/mol

Physical Properties
Molecular Weight: 332.536 g/mol	logS: -4.72768	SlogP: 3.50774	Reactive groups: 1

Topological Properties
Globularity: 0.0310863	Sterimol/B1: 2.76604	Sterimol/B2: 3.30509	Sterimol/B3: 3.77853
Sterimol/B4: 5.11207	Sterimol/L: 19.8746

Surface and Volume Properties
Accessible surface: 613.011	Positive charged surface: 364.41	Negative charged surface: 248.601	Volume: 337.25
Hydrophobic surface: 488.234	Hydrophilic surface: 124.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02278917
NCID-ZINC01635081