MMsINC Database Search


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MMsINC code: MMs02058617

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)C

InChI:

InChI=1/C14H15NO3S2/c1-11(16)15-10-14(13-8-5-9-19-13)20(17,18)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H,15,16)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1557 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -3.28007	SlogP: 2.4947	Reactive groups: 0

Topological Properties
Globularity: 0.10034	Sterimol/B1: 3.6182	Sterimol/B2: 4.02219	Sterimol/B3: 4.06831
Sterimol/B4: 6.8855	Sterimol/L: 14.2159

Surface and Volume Properties
Accessible surface: 503.23	Positive charged surface: 263.75	Negative charged surface: 239.48	Volume: 274.125
Hydrophobic surface: 413.373	Hydrophilic surface: 89.857

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.