MMsINC Database Search


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MMsINC code: MMs00290796

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

S1(=O)(=O)CC(Nc2ccccc2)CC1

InChI:

InChI=1/C10H13NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9485 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.64312	SlogP: 1.2856	Reactive groups: 0

Topological Properties
Globularity: 0.0899566	Sterimol/B1: 3.00827	Sterimol/B2: 3.52896	Sterimol/B3: 3.69939
Sterimol/B4: 4.38768	Sterimol/L: 12.3078

Surface and Volume Properties
Accessible surface: 402.547	Positive charged surface: 218.361	Negative charged surface: 184.186	Volume: 192.5
Hydrophobic surface: 312.509	Hydrophilic surface: 90.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.