MMsINC Database Search


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MMsINC code: MMs00586053

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C17H16N4O2S/c1-10-14(16(23)20-13-4-2-3-9-18-13)15(21-17(24)19-10)11-5-7-12(22)8-6-11/h2-9,15,22H,1H3,(H,18,20,23)(H2,19,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6781 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.01363	SlogP: 2.3142	Reactive groups: 0

Topological Properties
Globularity: 0.180463	Sterimol/B1: 2.5075	Sterimol/B2: 3.09381	Sterimol/B3: 4.54027
Sterimol/B4: 9.90114	Sterimol/L: 15.2734

Surface and Volume Properties
Accessible surface: 563.545	Positive charged surface: 313.713	Negative charged surface: 249.832	Volume: 308.5
Hydrophobic surface: 354.836	Hydrophilic surface: 208.709

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.