MMsINC Database Search


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MMsINC code: MMs02251721

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1C(CC)C(N=C1N)c1ccccc1

InChI:

InChI=1/C11H14N2S/c1-2-9-10(13-11(12)14-9)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H2,12,13)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.992 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.45743	SlogP: 2.6633	Reactive groups: 0

Topological Properties
Globularity: 0.263546	Sterimol/B1: 2.10312	Sterimol/B2: 3.17048	Sterimol/B3: 4.446
Sterimol/B4: 7.52254	Sterimol/L: 11.2254

Surface and Volume Properties
Accessible surface: 407.537	Positive charged surface: 257.127	Negative charged surface: 150.41	Volume: 202.75
Hydrophobic surface: 261.262	Hydrophilic surface: 146.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.