MMsINC Database Search


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MMsINC code: MMs02921397

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)NC

InChI:

InChI=1/C10H14N2O2S/c1-11-10(15)12-7-4-8(13-2)6-9(5-7)14-3/h4-6H,1-3H3,(H2,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1578 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -2.74559	SlogP: 1.62	Reactive groups: 0

Topological Properties
Globularity: 0.033481	Sterimol/B1: 2.95617	Sterimol/B2: 3.01803	Sterimol/B3: 4.55114
Sterimol/B4: 4.83036	Sterimol/L: 13.7828

Surface and Volume Properties
Accessible surface: 444.256	Positive charged surface: 344.729	Negative charged surface: 99.5272	Volume: 212.25
Hydrophobic surface: 326.207	Hydrophilic surface: 118.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.