MMsINC Database Search


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MMsINC code: MMs00633108

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C(Nc1ccc(cc1)C(=O)C)Nc1ncc(cc1)C

InChI:

InChI=1/C15H15N3OS/c1-10-3-8-14(16-9-10)18-15(20)17-13-6-4-12(5-7-13)11(2)19/h3-9H,1-2H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.27 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -3.99455	SlogP: 3.40152	Reactive groups: 0

Topological Properties
Globularity: 0.0173996	Sterimol/B1: 2.50214	Sterimol/B2: 2.51721	Sterimol/B3: 3.07972
Sterimol/B4: 6.04924	Sterimol/L: 16.911

Surface and Volume Properties
Accessible surface: 515.646	Positive charged surface: 306.265	Negative charged surface: 209.38	Volume: 267.875
Hydrophobic surface: 381.575	Hydrophilic surface: 134.071

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.