MMsINC Database Search


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MMsINC code: MMs00023519

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

S=C=NC(C)c1ccc(OC)cc1

InChI:

InChI=1/C10H11NOS/c1-8(11-7-13)9-3-5-10(12-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1781 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -2.8901	SlogP: 2.9545	Reactive groups: 1

Topological Properties
Globularity: 0.142638	Sterimol/B1: 2.0782	Sterimol/B2: 3.79014	Sterimol/B3: 3.96468
Sterimol/B4: 6.50037	Sterimol/L: 13.3841

Surface and Volume Properties
Accessible surface: 412.989	Positive charged surface: 237.658	Negative charged surface: 175.331	Volume: 191.25
Hydrophobic surface: 270.239	Hydrophilic surface: 142.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.