MMsINC Database Search


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MMsINC code: MMs00528492

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S(CCc1ncccc1)CC(N)C(O)=O

InChI:

InChI=1/C10H14N2O2S/c11-9(10(13)14)7-15-6-4-8-3-1-2-5-12-8/h1-3,5,9H,4,6-7,11H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2887 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -0.99377	SlogP: 0.76917	Reactive groups: 0

Topological Properties
Globularity: 0.0382893	Sterimol/B1: 2.47576	Sterimol/B2: 3.08822	Sterimol/B3: 4.05418
Sterimol/B4: 4.67768	Sterimol/L: 14.7732

Surface and Volume Properties
Accessible surface: 462.8	Positive charged surface: 307.203	Negative charged surface: 155.597	Volume: 214.25
Hydrophobic surface: 281.489	Hydrophilic surface: 181.311

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.