MMsINC Database Search


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MMsINC code: MMs00828998

Type: Neutral
Formula: C₂₁H₁₅N₃OS

SMILES:

S(c1ccccc1)c1oc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H15N3OS/c1-14-7-9-18-19(11-14)24-21(23-18)15(13-22)12-16-8-10-20(25-16)26-17-5-3-2-4-6-17/h2-12H,1H3,(H,23,24)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4582 kcal/mol

Physical Properties
Molecular Weight: 357.437 g/mol	logS: -7.65265	SlogP: 5.6797	Reactive groups: 0

Topological Properties
Globularity: 0.12908	Sterimol/B1: 2.18393	Sterimol/B2: 3.67444	Sterimol/B3: 4.50378
Sterimol/B4: 10.7762	Sterimol/L: 14.737

Surface and Volume Properties
Accessible surface: 607.681	Positive charged surface: 322.762	Negative charged surface: 284.919	Volume: 339.75
Hydrophobic surface: 507.054	Hydrophilic surface: 100.627

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

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Ions/Tautomers related molecules: no related molecules available.