MMsINC Database Search


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MMsINC code: MMs00432049

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N\N=C\C1CC1)c1ccc(cc1)C

InChI:

InChI=1/C11H14N2O2S/c1-9-2-6-11(7-3-9)16(14,15)13-12-8-10-4-5-10/h2-3,6-8,10,13H,4-5H2,1H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2776 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -2.52752	SlogP: 1.66912	Reactive groups: 0

Topological Properties
Globularity: 0.102763	Sterimol/B1: 2.43802	Sterimol/B2: 3.154	Sterimol/B3: 3.98371
Sterimol/B4: 7.36993	Sterimol/L: 13.8782

Surface and Volume Properties
Accessible surface: 479.437	Positive charged surface: 271.302	Negative charged surface: 208.135	Volume: 222.5
Hydrophobic surface: 329.841	Hydrophilic surface: 149.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.