MMsINC Database Search


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MMsINC code: MMs02112468

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

S(CC=1N=C(NC(=O)C=1)c1cccnc1)C

InChI:

InChI=1/C11H11N3OS/c1-16-7-9-5-10(15)14-11(13-9)8-3-2-4-12-6-8/h2-6H,7H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.423 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -2.46704	SlogP: 1.2049	Reactive groups: 0

Topological Properties
Globularity: 0.0247	Sterimol/B1: 2.66734	Sterimol/B2: 2.95905	Sterimol/B3: 3.32294
Sterimol/B4: 7.45869	Sterimol/L: 13.8601

Surface and Volume Properties
Accessible surface: 448.935	Positive charged surface: 278.991	Negative charged surface: 169.944	Volume: 213.25
Hydrophobic surface: 309.358	Hydrophilic surface: 139.577

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.