MMsINC Database Search


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MMsINC code: MMs00294286

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4992 kcal/mol

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

Topological Properties
Globularity: 0.0275653	Sterimol/B1: 2.64226	Sterimol/B2: 3.03944	Sterimol/B3: 3.58699
Sterimol/B4: 4.85625	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 437.898	Positive charged surface: 283.088	Negative charged surface: 154.81	Volume: 203.875
Hydrophobic surface: 267.636	Hydrophilic surface: 170.262

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.