MMsINC Database Search


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MMsINC code: MMs02296680

Type: Neutral
Formula: C₁₆H₂₀N₂S₂

SMILES:

S(SCCc1ccc(N)cc1)CCc1ccc(N)cc1

InChI:

InChI=1/C16H20N2S2/c17-15-5-1-13(2-6-15)9-11-19-20-12-10-14-3-7-16(18)8-4-14/h1-8H,9-12,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5422 kcal/mol

Physical Properties
Molecular Weight: 304.482 g/mol	logS: -4.78672	SlogP: 4.01754	Reactive groups: 1

Topological Properties
Globularity: 0.0554433	Sterimol/B1: 2.32831	Sterimol/B2: 4.01268	Sterimol/B3: 4.49719
Sterimol/B4: 5.06283	Sterimol/L: 17.551

Surface and Volume Properties
Accessible surface: 581.403	Positive charged surface: 351.168	Negative charged surface: 230.235	Volume: 302.125
Hydrophobic surface: 390.078	Hydrophilic surface: 191.325

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.