MMsINC Database Search


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MMsINC code: MMs02536125

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S(Cc1cccnc1)C=1NC(=O)C(C)=C(N=1)CC

InChI:

InChI=1/C13H15N3OS/c1-3-11-9(2)12(17)16-13(15-11)18-8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.9049 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -2.74908	SlogP: 2.751	Reactive groups: 0

Topological Properties
Globularity: 0.062747	Sterimol/B1: 2.46981	Sterimol/B2: 3.10436	Sterimol/B3: 3.94718
Sterimol/B4: 7.18685	Sterimol/L: 15.2803

Surface and Volume Properties
Accessible surface: 493.585	Positive charged surface: 321.511	Negative charged surface: 172.074	Volume: 247.75
Hydrophobic surface: 334.607	Hydrophilic surface: 158.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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.