MMsINC Database Search


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MMsINC code: MMs01000364

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ccc(O)cc1

InChI:

InChI=1/C15H13N3OS/c1-10-2-7-14(16-8-10)18-15-17-13(9-20-15)11-3-5-12(19)6-4-11/h2-9,19H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7227 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.72339	SlogP: 3.96272	Reactive groups: 0

Topological Properties
Globularity: 0.00392358	Sterimol/B1: 2.06076	Sterimol/B2: 2.48919	Sterimol/B3: 3.31265
Sterimol/B4: 4.9365	Sterimol/L: 17.8856

Surface and Volume Properties
Accessible surface: 522.966	Positive charged surface: 306.246	Negative charged surface: 216.72	Volume: 263.625
Hydrophobic surface: 418.416	Hydrophilic surface: 104.55

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.