MMsINC Database Search


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MMsINC code: MMs02628716

Type: Neutral
Formula: C₁₀H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C10H13NO3S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8578 kcal/mol

Physical Properties
Molecular Weight: 227.284 g/mol	logS: -2.15997	SlogP: 0.64412	Reactive groups: 0

Topological Properties
Globularity: 0.0813893	Sterimol/B1: 3.01351	Sterimol/B2: 3.61465	Sterimol/B3: 3.62392
Sterimol/B4: 4.63848	Sterimol/L: 14.5054

Surface and Volume Properties
Accessible surface: 435.178	Positive charged surface: 244.636	Negative charged surface: 190.542	Volume: 204.5
Hydrophobic surface: 268.366	Hydrophilic surface: 166.812

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.