MMsINC Database Search


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MMsINC code: MMs00527688

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

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

InChI:

InChI=1/C10H13NOS/c1-11(2)10(13)8-4-6-9(12-3)7-5-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1967 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -2.9473	SlogP: 1.9323	Reactive groups: 0

Topological Properties
Globularity: 0.0880179	Sterimol/B1: 2.25543	Sterimol/B2: 3.19444	Sterimol/B3: 4.21702
Sterimol/B4: 5.77129	Sterimol/L: 12.2834

Surface and Volume Properties
Accessible surface: 412.976	Positive charged surface: 286.017	Negative charged surface: 126.959	Volume: 195.625
Hydrophobic surface: 341.886	Hydrophilic surface: 71.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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.