MMsINC Database Search


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MMsINC code: MMs01073320

Type: Neutral
Formula: C₂₀H₁₆N₂S

SMILES:

S(CC)c1c2c(ncc1-c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H16N2S/c1-2-23-20-15-8-4-6-10-18(15)21-13-16(20)19-12-11-14-7-3-5-9-17(14)22-19/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.576 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -6.30575	SlogP: 5.562	Reactive groups: 0

Topological Properties
Globularity: 0.0340447	Sterimol/B1: 2.14987	Sterimol/B2: 2.47834	Sterimol/B3: 3.73361
Sterimol/B4: 8.30267	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 535.316	Positive charged surface: 299.877	Negative charged surface: 222.124	Volume: 308.375
Hydrophobic surface: 460.595	Hydrophilic surface: 74.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.