MMsINC Database Search


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MMsINC code: MMs01898664

Type: Neutral
Formula: C₂₁H₁₈N₂S

SMILES:

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

InChI:

InChI=1/C21H18N2S/c1-2-13-24-21-16-8-4-6-10-19(16)22-14-17(21)20-12-11-15-7-3-5-9-18(15)23-20/h3-12,14H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.328 kcal/mol

Physical Properties
Molecular Weight: 330.455 g/mol	logS: -6.50752	SlogP: 5.9521	Reactive groups: 0

Topological Properties
Globularity: 0.0630979	Sterimol/B1: 2.22803	Sterimol/B2: 2.41392	Sterimol/B3: 4.64701
Sterimol/B4: 9.14443	Sterimol/L: 16.2511

Surface and Volume Properties
Accessible surface: 562.681	Positive charged surface: 324.37	Negative charged surface: 224.697	Volume: 327.25
Hydrophobic surface: 487.096	Hydrophilic surface: 75.585

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.