MMsINC Database Search


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MMsINC code: MMs00294287

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

S(CC1Oc2c(OC1)cccc2)C(N)=N

InChI:

InChI=1/C10H12N2O2S/c11-10(12)15-6-7-5-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2,(H3,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2857 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -3.16164	SlogP: 1.45307	Reactive groups: 0

Topological Properties
Globularity: 0.0293424	Sterimol/B1: 2.64559	Sterimol/B2: 3.00437	Sterimol/B3: 3.58189
Sterimol/B4: 4.81267	Sterimol/L: 14.5102

Surface and Volume Properties
Accessible surface: 437.518	Positive charged surface: 281.046	Negative charged surface: 156.472	Volume: 203.5
Hydrophobic surface: 266.582	Hydrophilic surface: 170.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.