MMsINC Database Search


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MMsINC code: MMs00043136

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

S1CCNC(=O)C1c1ccccc1

InChI:

InChI=1/C10H11NOS/c12-10-9(13-7-6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4208 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -2.67173	SlogP: 1.6862	Reactive groups: 0

Topological Properties
Globularity: 0.112414	Sterimol/B1: 3.44547	Sterimol/B2: 3.52735	Sterimol/B3: 4.10336
Sterimol/B4: 4.24747	Sterimol/L: 11.9503

Surface and Volume Properties
Accessible surface: 378.739	Positive charged surface: 232.002	Negative charged surface: 146.737	Volume: 183.875
Hydrophobic surface: 285.595	Hydrophilic surface: 93.144

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.