MMsINC Database Search


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MMsINC code: MMs00016239

Type: Neutral
Formula: C₈H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9107 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: -2.13013	SlogP: 1.29692	Reactive groups: 0

Topological Properties
Globularity: 0.111497	Sterimol/B1: 3.08207	Sterimol/B2: 3.43299	Sterimol/B3: 4.02653
Sterimol/B4: 4.26554	Sterimol/L: 11.8878

Surface and Volume Properties
Accessible surface: 393.275	Positive charged surface: 207.151	Negative charged surface: 186.124	Volume: 181.25
Hydrophobic surface: 332.518	Hydrophilic surface: 60.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.