MMsINC Database Search


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MMsINC code: MMs01631995

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)=43.8467 kcal/mol

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

Topological Properties
Globularity: 0.157914	Sterimol/B1: 2.21735	Sterimol/B2: 2.51892	Sterimol/B3: 5.57086
Sterimol/B4: 5.78441	Sterimol/L: 12.7828

Surface and Volume Properties
Accessible surface: 441.318	Positive charged surface: 277.737	Negative charged surface: 163.581	Volume: 220.125
Hydrophobic surface: 325.447	Hydrophilic surface: 115.871

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.