MMsINC Database Search


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MMsINC code: MMs02596039

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S\1\C(=C/c2n(ccc2)C)\C(=O)N/C/1=N/c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17N3OS/c1-11-6-7-13(9-12(11)2)18-17-19-16(21)15(22-17)10-14-5-4-8-20(14)3/h4-10H,1-3H3,(H,18,19,21)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5195 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.44728	SlogP: 3.89274	Reactive groups: 0

Topological Properties
Globularity: 0.0464879	Sterimol/B1: 2.72737	Sterimol/B2: 3.18518	Sterimol/B3: 4.18052
Sterimol/B4: 5.30517	Sterimol/L: 17.2544

Surface and Volume Properties
Accessible surface: 560.76	Positive charged surface: 337.628	Negative charged surface: 223.131	Volume: 298.625
Hydrophobic surface: 439.124	Hydrophilic surface: 121.636

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.