MMsINC Database Search


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MMsINC code: MMs03280346

Type: Neutral
Formula: C₁₀H₁₅NOS

SMILES:

s1cccc1CC(=O)NC(CC)C

InChI:

InChI=1/C10H15NOS/c1-3-8(2)11-10(12)7-9-5-4-6-13-9/h4-6,8H,3,7H2,1-2H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2469 kcal/mol

Physical Properties
Molecular Weight: 197.302 g/mol	logS: -2.25534	SlogP: 2.20527	Reactive groups: 0

Topological Properties
Globularity: 0.080719	Sterimol/B1: 2.00884	Sterimol/B2: 2.58442	Sterimol/B3: 3.86841
Sterimol/B4: 5.75282	Sterimol/L: 12.9939

Surface and Volume Properties
Accessible surface: 427.735	Positive charged surface: 258.566	Negative charged surface: 169.168	Volume: 203
Hydrophobic surface: 354.78	Hydrophilic surface: 72.955

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.