MMsINC Database Search


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MMsINC code: MMs00632375

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S=C(Nc1nccc(c1)C)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C16H17N3OS/c1-10-4-5-13(12(3)8-10)15(20)19-16(21)18-14-9-11(2)6-7-17-14/h4-9H,1-3H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.659 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -5.29324	SlogP: 3.13366	Reactive groups: 0

Topological Properties
Globularity: 0.006664	Sterimol/B1: 2.52179	Sterimol/B2: 2.65522	Sterimol/B3: 2.8844
Sterimol/B4: 5.85356	Sterimol/L: 18.0171

Surface and Volume Properties
Accessible surface: 546.161	Positive charged surface: 337.867	Negative charged surface: 208.293	Volume: 288.75
Hydrophobic surface: 437.461	Hydrophilic surface: 108.7

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.