MMsINC Database Search


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MMsINC code: MMs00654200

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C14H15NOS/c1-10-6-11(2)8-12(7-10)14(16)15-9-13-4-3-5-17-13/h3-8H,9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8415 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -4.05342	SlogP: 3.56134	Reactive groups: 0

Topological Properties
Globularity: 0.0379374	Sterimol/B1: 1.969	Sterimol/B2: 3.35789	Sterimol/B3: 3.85203
Sterimol/B4: 7.38106	Sterimol/L: 14.9879

Surface and Volume Properties
Accessible surface: 494.818	Positive charged surface: 265.281	Negative charged surface: 229.538	Volume: 245
Hydrophobic surface: 448.348	Hydrophilic surface: 46.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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.