MMsINC Database Search


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MMsINC code: MMs03213392

Type: Neutral
Formula: C₁₅H₁₈N₂S₂

SMILES:

S(C(CSc1ccccc1N)C)c1ccccc1N

InChI:

InChI=1/C15H18N2S2/c1-11(19-15-9-5-3-7-13(15)17)10-18-14-8-4-2-6-12(14)16/h2-9,11H,10,16-17H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3529 kcal/mol

Physical Properties
Molecular Weight: 290.455 g/mol	logS: -4.99099	SlogP: 4.1239	Reactive groups: 0

Topological Properties
Globularity: 0.0655152	Sterimol/B1: 2.30983	Sterimol/B2: 3.36649	Sterimol/B3: 4.00073
Sterimol/B4: 6.88331	Sterimol/L: 16.6791

Surface and Volume Properties
Accessible surface: 530.549	Positive charged surface: 324.198	Negative charged surface: 206.351	Volume: 283.5
Hydrophobic surface: 368.775	Hydrophilic surface: 161.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: no related molecules available.