MMsINC Database Search


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MMsINC code: MMs02596038

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S\1\C(=C/c2n(ccc2)C)\C(=O)N/C/1=N/c1ccc(cc1C)C

InChI:

InChI=1/C17H17N3OS/c1-11-6-7-14(12(2)9-11)18-17-19-16(21)15(22-17)10-13-5-4-8-20(13)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)=58.9444 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.13383	SlogP: 3.89274	Reactive groups: 0

Topological Properties
Globularity: 0.0477531	Sterimol/B1: 2.64883	Sterimol/B2: 3.05143	Sterimol/B3: 4.12678
Sterimol/B4: 6.19009	Sterimol/L: 17.241

Surface and Volume Properties
Accessible surface: 562.94	Positive charged surface: 341.115	Negative charged surface: 221.826	Volume: 298.5
Hydrophobic surface: 450.052	Hydrophilic surface: 112.888

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.