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MMsINC code: MMs01534911

Type: Neutral
Formula: C₈H₁₂N₂O₂S

SMILES:

S(=O)(=O)(N)c1cc(ccc1)C(N)C

InChI:

InChI=1/C8H12N2O2S/c1-6(9)7-3-2-4-8(5-7)13(10,11)12/h2-6H,9H2,1H3,(H2,10,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.76648 kcal/mol

Physical Properties
Molecular Weight: 200.262 g/mol	logS: -1.60362	SlogP: 0.4492	Reactive groups: 0

Topological Properties
Globularity: 0.134901	Sterimol/B1: 2.11421	Sterimol/B2: 2.16724	Sterimol/B3: 4.35051
Sterimol/B4: 5.92655	Sterimol/L: 10.9965

Surface and Volume Properties
Accessible surface: 387.605	Positive charged surface: 220.234	Negative charged surface: 167.371	Volume: 178.5
Hydrophobic surface: 179.009	Hydrophilic surface: 208.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01534912
ENAMINE-ZINC04207330