MMsINC Database Search


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MMsINC code: MMs02663013

Type: Neutral
Formula: C₁₀H₁₅NOS

SMILES:

s1cccc1CC(=O)NCC(C)C

InChI:

InChI=1/C10H15NOS/c1-8(2)7-11-10(12)6-9-4-3-5-13-9/h3-5,8H,6-7H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5504 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -2.1299	SlogP: 2.06277	Reactive groups: 0

Topological Properties
Globularity: 0.0635347	Sterimol/B1: 2.46195	Sterimol/B2: 3.30196	Sterimol/B3: 3.44345
Sterimol/B4: 4.58714	Sterimol/L: 14.1893

Surface and Volume Properties
Accessible surface: 430.923	Positive charged surface: 265.5	Negative charged surface: 165.423	Volume: 200.875
Hydrophobic surface: 352.168	Hydrophilic surface: 78.755

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.