MMsINC Database Search


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MMsINC code: MMs02257440

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

S1CCC(=O)NC1c1ccccc1

InChI:

InChI=1/C10H11NOS/c12-9-6-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8954 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -2.43438	SlogP: 2.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0802088	Sterimol/B1: 2.93818	Sterimol/B2: 3.32777	Sterimol/B3: 3.46073
Sterimol/B4: 4.05008	Sterimol/L: 11.9839

Surface and Volume Properties
Accessible surface: 385.246	Positive charged surface: 219.758	Negative charged surface: 165.487	Volume: 182.25
Hydrophobic surface: 288.521	Hydrophilic surface: 96.725

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.