MMsINC Database Search


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MMsINC code: MMs01231170

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

s1cccc1CNC(=O)c1ccncc1

InChI:

InChI=1/C11H10N2OS/c14-11(9-3-5-12-6-4-9)13-8-10-2-1-7-15-10/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8742 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -1.84744	SlogP: 2.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0468589	Sterimol/B1: 2.78353	Sterimol/B2: 3.80318	Sterimol/B3: 4.42974
Sterimol/B4: 4.73722	Sterimol/L: 14.017

Surface and Volume Properties
Accessible surface: 431.109	Positive charged surface: 249.545	Negative charged surface: 181.564	Volume: 204.875
Hydrophobic surface: 365.041	Hydrophilic surface: 66.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.