MMsINC Database Search


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MMsINC code: MMs01739774

Type: Neutral
Formula: C₁₃H₁₅NOS

SMILES:

S1CCOC1(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H15NOS/c1-13(15-6-7-16-13)8-10-9-14-12-5-3-2-4-11(10)12/h2-5,9,14H,6-8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1746 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -3.37634	SlogP: 3.18997	Reactive groups: 0

Topological Properties
Globularity: 0.295064	Sterimol/B1: 2.69494	Sterimol/B2: 3.68508	Sterimol/B3: 5.14564
Sterimol/B4: 5.63744	Sterimol/L: 11.6888

Surface and Volume Properties
Accessible surface: 426.895	Positive charged surface: 285.495	Negative charged surface: 138.615	Volume: 231.125
Hydrophobic surface: 333.745	Hydrophilic surface: 93.15

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