MMsINC Database Search


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MMsINC code: MMs01647838

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S=C(Nc1ccc(cc1C)C)Nc1ccc(OC)nc1

InChI:

InChI=1/C15H17N3OS/c1-10-4-6-13(11(2)8-10)18-15(20)17-12-5-7-14(19-3)16-9-12/h4-9H,1-3H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.092 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -4.20658	SlogP: 3.51594	Reactive groups: 0

Topological Properties
Globularity: 0.0594001	Sterimol/B1: 2.20431	Sterimol/B2: 3.22433	Sterimol/B3: 3.71754
Sterimol/B4: 6.42791	Sterimol/L: 16.8914

Surface and Volume Properties
Accessible surface: 538.066	Positive charged surface: 359.231	Negative charged surface: 178.835	Volume: 278.875
Hydrophobic surface: 436.792	Hydrophilic surface: 101.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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.