MMsINC Database Search


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MMsINC code: MMs02302648

Type: Neutral
Formula: C₁₀H₉NS

SMILES:

s1c2c(nc1CC=C)cccc2

InChI:

InChI=1/C10H9NS/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h2-4,6-7H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1802 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -2.74652	SlogP: 3.02477	Reactive groups: 0

Topological Properties
Globularity: 0.0555709	Sterimol/B1: 2.42463	Sterimol/B2: 3.61851	Sterimol/B3: 3.63078
Sterimol/B4: 4.26161	Sterimol/L: 12.4059

Surface and Volume Properties
Accessible surface: 377.898	Positive charged surface: 203.587	Negative charged surface: 174.312	Volume: 173.25
Hydrophobic surface: 308.685	Hydrophilic surface: 69.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.