MMsINC Database Search


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MMsINC code: MMs00659779

Type: Neutral
Formula: C₂₃H₁₇N₃S

SMILES:

s1c2cc(ccc2nc1-c1ccc(\N=C\c2c3c([nH]c2)cccc3)cc1)C

InChI:

InChI=1/C23H17N3S/c1-15-6-11-21-22(12-15)27-23(26-21)16-7-9-18(10-8-16)24-13-17-14-25-20-5-3-2-4-19(17)20/h2-14,25H,1H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8263 kcal/mol

Physical Properties
Molecular Weight: 367.476 g/mol	logS: -7.44421	SlogP: 6.50362	Reactive groups: 0

Topological Properties
Globularity: 0.0119501	Sterimol/B1: 2.66483	Sterimol/B2: 3.10378	Sterimol/B3: 4.21447
Sterimol/B4: 4.99456	Sterimol/L: 21.7853

Surface and Volume Properties
Accessible surface: 655.99	Positive charged surface: 352.446	Negative charged surface: 297.69	Volume: 358
Hydrophobic surface: 566.214	Hydrophilic surface: 89.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.