MMsINC Database Search


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MMsINC code: MMs00626706

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S=C(Nc1ccc(NC(=O)CC)cc1)Nc1ccccc1

InChI:

InChI=1/C16H17N3OS/c1-2-15(20)17-13-8-10-14(11-9-13)19-16(21)18-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,20)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.353 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -4.87991	SlogP: 3.844	Reactive groups: 0

Topological Properties
Globularity: 0.0445433	Sterimol/B1: 2.35613	Sterimol/B2: 3.0083	Sterimol/B3: 4.50731
Sterimol/B4: 6.76672	Sterimol/L: 17.8595

Surface and Volume Properties
Accessible surface: 563.862	Positive charged surface: 340.541	Negative charged surface: 223.32	Volume: 287.625
Hydrophobic surface: 415.343	Hydrophilic surface: 148.519

Pharmacophoric Properties
Hydrogen bond donors: 3	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.