MMsINC Database Search


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MMsINC code: MMs00357337

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S(C(CC)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C12H14N2OS/c1-3-8(2)16-12-13-10-7-5-4-6-9(10)11(15)14-12/h4-8H,3H2,1-2H3,(H,13,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9733 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -4.09548	SlogP: 2.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0699081	Sterimol/B1: 2.38293	Sterimol/B2: 4.44016	Sterimol/B3: 4.66926
Sterimol/B4: 4.85894	Sterimol/L: 13.9512

Surface and Volume Properties
Accessible surface: 439.305	Positive charged surface: 266.113	Negative charged surface: 173.192	Volume: 224.75
Hydrophobic surface: 293.498	Hydrophilic surface: 145.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.