MMsINC Database Search


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MMsINC code: MMs00737773

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

S=C(NC(=O)c1ccccc1)NCCC

InChI:

InChI=1/C11H14N2OS/c1-2-8-12-11(15)13-10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8108 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -3.52348	SlogP: 1.7009	Reactive groups: 0

Topological Properties
Globularity: 0.0101959	Sterimol/B1: 2.37531	Sterimol/B2: 2.37619	Sterimol/B3: 3.98112
Sterimol/B4: 4.80897	Sterimol/L: 15.7934

Surface and Volume Properties
Accessible surface: 449.96	Positive charged surface: 261.91	Negative charged surface: 188.05	Volume: 218.875
Hydrophobic surface: 316.238	Hydrophilic surface: 133.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.