MMsINC Database Search


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MMsINC code: MMs01376591

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

S1(=O)(=O)CC(\N=C/c2ccncc2)(CC1)C

InChI:

InChI=1/C11H14N2O2S/c1-11(4-7-16(14,15)9-11)13-8-10-2-5-12-6-3-10/h2-3,5-6,8H,4,7,9H2,1H3/b13-8-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=250.481 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -1.01661	SlogP: 1.0777	Reactive groups: 0

Topological Properties
Globularity: 0.254925	Sterimol/B1: 2.29456	Sterimol/B2: 2.75573	Sterimol/B3: 5.23974
Sterimol/B4: 5.69374	Sterimol/L: 11.9731

Surface and Volume Properties
Accessible surface: 411.827	Positive charged surface: 264.645	Negative charged surface: 147.181	Volume: 210.625
Hydrophobic surface: 280.36	Hydrophilic surface: 131.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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.