MMsINC Database Search


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MMsINC code: MMs01010992

Type: Neutral
Formula: C₂₃H₁₈N₄OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C23H18N4OS/c1-15-5-7-16(8-6-15)19-14-27-20-10-9-17(12-21(20)29-23(27)26-19)22(28)25-13-18-4-2-3-11-24-18/h2-12,14H,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.396 kcal/mol

Physical Properties
Molecular Weight: 398.49 g/mol	logS: -6.59067	SlogP: 4.90372	Reactive groups: 0

Topological Properties
Globularity: 0.0133888	Sterimol/B1: 3.3205	Sterimol/B2: 3.45903	Sterimol/B3: 3.79284
Sterimol/B4: 7.63295	Sterimol/L: 21.5169

Surface and Volume Properties
Accessible surface: 694.045	Positive charged surface: 376.494	Negative charged surface: 317.551	Volume: 374.625
Hydrophobic surface: 589.7	Hydrophilic surface: 104.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.