MMsINC Database Search


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MMsINC code: MMs00118921

Type: Neutral
Formula: C₈H₁₀N₂O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1ccccc1)C

InChI:

InChI=1/C8H10N2O3S/c1-14(12,13)10-9-8(11)7-5-3-2-4-6-7/h2-6,10H,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6757 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: -1.73403	SlogP: -0.1194	Reactive groups: 0

Topological Properties
Globularity: 0.0340801	Sterimol/B1: 2.60075	Sterimol/B2: 2.89771	Sterimol/B3: 3.48263
Sterimol/B4: 5.28005	Sterimol/L: 12.7513

Surface and Volume Properties
Accessible surface: 402.873	Positive charged surface: 192.658	Negative charged surface: 210.215	Volume: 183.5
Hydrophobic surface: 261.995	Hydrophilic surface: 140.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.