MMsINC Database Search


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MMsINC code: MMs00013707

Type: Neutral
Formula: C₉H₉NS

SMILES:

S=C=NC(C)c1ccccc1

InChI:

InChI=1/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1763 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -2.83972	SlogP: 2.9459	Reactive groups: 1

Topological Properties
Globularity: 0.257402	Sterimol/B1: 2.14126	Sterimol/B2: 2.97214	Sterimol/B3: 4.24052
Sterimol/B4: 6.4325	Sterimol/L: 11.4828

Surface and Volume Properties
Accessible surface: 370.972	Positive charged surface: 179.941	Negative charged surface: 191.031	Volume: 167.375
Hydrophobic surface: 238.476	Hydrophilic surface: 132.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.