MMsINC Database Search


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MMsINC code: MMs00837933

Type: Neutral
Formula: C₁₀H₁₄N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)N)C)c1ccccc1)C

InChI:

InChI=1/C10H14N2O3S/c1-8(10(11)13)12(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6063 kcal/mol

Physical Properties
Molecular Weight: 242.299 g/mol	logS: -1.90421	SlogP: 0.3264	Reactive groups: 0

Topological Properties
Globularity: 0.383871	Sterimol/B1: 2.2938	Sterimol/B2: 4.13853	Sterimol/B3: 5.26885
Sterimol/B4: 6.26257	Sterimol/L: 10.3549

Surface and Volume Properties
Accessible surface: 418.03	Positive charged surface: 232.556	Negative charged surface: 185.474	Volume: 213.125
Hydrophobic surface: 256.872	Hydrophilic surface: 161.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.