MMsINC Database Search


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MMsINC code: MMs00602436

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C11H12N2OS/c1-3-15-11-12-9-7-5-4-6-8(9)10(14)13(11)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1015 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.46051	SlogP: 2.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0210212	Sterimol/B1: 2.37618	Sterimol/B2: 2.50735	Sterimol/B3: 3.42103
Sterimol/B4: 6.46175	Sterimol/L: 12.8858

Surface and Volume Properties
Accessible surface: 427.079	Positive charged surface: 281.015	Negative charged surface: 146.064	Volume: 208
Hydrophobic surface: 328.468	Hydrophilic surface: 98.611

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.