MMsINC Database Search


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MMsINC code: MMs02614085

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

s1cccc1-c1cnc(nc1)NCC=C

InChI:

InChI=1/C11H11N3S/c1-2-5-12-11-13-7-9(8-14-11)10-4-3-6-15-10/h2-4,6-8H,1,5H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8259 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -3.2311	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.0141222	Sterimol/B1: 2.19891	Sterimol/B2: 2.89065	Sterimol/B3: 3.24705
Sterimol/B4: 4.49766	Sterimol/L: 16.2088

Surface and Volume Properties
Accessible surface: 445.048	Positive charged surface: 262.619	Negative charged surface: 182.429	Volume: 210.25
Hydrophobic surface: 330.51	Hydrophilic surface: 114.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.