MMsINC Database Search


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MMsINC code: MMs00266989

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

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

InChI:

InChI=1/C11H12N2OS/c1-2-7-15-11-12-9-6-4-3-5-8(9)10(14)13-11/h3-6H,2,7H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.06396 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.76827	SlogP: 2.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0158463	Sterimol/B1: 2.3754	Sterimol/B2: 2.37643	Sterimol/B3: 3.62037
Sterimol/B4: 5.65742	Sterimol/L: 13.9592

Surface and Volume Properties
Accessible surface: 435.316	Positive charged surface: 262.764	Negative charged surface: 172.552	Volume: 210
Hydrophobic surface: 290.076	Hydrophilic surface: 145.24

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.