MMsINC Database Search


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MMsINC code: MMs01269114

Type: Neutral
Formula: C₉H₁₁NOS

SMILES:

S=C(N)c1cc(OCC)ccc1

InChI:

InChI=1/C9H11NOS/c1-2-11-8-5-3-4-7(6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2479 kcal/mol

Physical Properties
Molecular Weight: 181.259 g/mol	logS: -3.06798	SlogP: 1.7195	Reactive groups: 0

Topological Properties
Globularity: 0.0272573	Sterimol/B1: 2.39808	Sterimol/B2: 3.42282	Sterimol/B3: 4.11469
Sterimol/B4: 5.22711	Sterimol/L: 12.8665

Surface and Volume Properties
Accessible surface: 390.459	Positive charged surface: 222.882	Negative charged surface: 167.577	Volume: 178.125
Hydrophobic surface: 230.066	Hydrophilic surface: 160.393

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.