MMsINC Database Search


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MMsINC code: MMs01910114

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S(Cc1cc(C)c(OC)cc1)C(N)=N

InChI:

InChI=1/C10H14N2OS/c1-7-5-8(6-14-10(11)12)3-4-9(7)13-2/h3-5H,6H2,1-2H3,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.916 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -3.09645	SlogP: 2.39669	Reactive groups: 0

Topological Properties
Globularity: 0.05689	Sterimol/B1: 2.21598	Sterimol/B2: 3.02219	Sterimol/B3: 3.30775
Sterimol/B4: 6.13758	Sterimol/L: 14.5644

Surface and Volume Properties
Accessible surface: 437.358	Positive charged surface: 307.537	Negative charged surface: 129.821	Volume: 204.625
Hydrophobic surface: 276.382	Hydrophilic surface: 160.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.