MMsINC Database Search


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MMsINC code: MMs02058687

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C

InChI:

InChI=1/C15H17NO3S2/c1-11-5-7-13(8-6-11)21(18,19)15(10-16-12(2)17)14-4-3-9-20-14/h3-9,15H,10H2,1-2H3,(H,16,17)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0165 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -3.75399	SlogP: 2.80312	Reactive groups: 0

Topological Properties
Globularity: 0.0812571	Sterimol/B1: 2.89704	Sterimol/B2: 3.37395	Sterimol/B3: 4.33155
Sterimol/B4: 7.85981	Sterimol/L: 15.3466

Surface and Volume Properties
Accessible surface: 537.843	Positive charged surface: 291.064	Negative charged surface: 246.778	Volume: 292.125
Hydrophobic surface: 446.451	Hydrophilic surface: 91.392

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.