MMsINC Database Search


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MMsINC code: MMs02472896

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S=C(N\N=C/c1ccc(OCc2ccc(cc2)C)cc1)N

InChI:

InChI=1/C16H17N3OS/c1-12-2-4-14(5-3-12)11-20-15-8-6-13(7-9-15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9119 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -4.86316	SlogP: 3.00752	Reactive groups: 0

Topological Properties
Globularity: 0.0353837	Sterimol/B1: 3.39735	Sterimol/B2: 3.78661	Sterimol/B3: 4.47804
Sterimol/B4: 5.661	Sterimol/L: 18.596

Surface and Volume Properties
Accessible surface: 574.314	Positive charged surface: 325.397	Negative charged surface: 248.918	Volume: 290.375
Hydrophobic surface: 383.379	Hydrophilic surface: 190.935

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.