MMsINC Database Search


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MMsINC code: MMs02058620

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

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

InChI:

InChI=1/C15H17NO3S2/c1-2-15(17)16-11-14(13-9-6-10-20-13)21(18,19)12-7-4-3-5-8-12/h3-10,14H,2,11H2,1H3,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.178 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -3.48184	SlogP: 2.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0752851	Sterimol/B1: 3.81662	Sterimol/B2: 3.83385	Sterimol/B3: 4.624
Sterimol/B4: 6.003	Sterimol/L: 15.5008

Surface and Volume Properties
Accessible surface: 535.003	Positive charged surface: 298.741	Negative charged surface: 236.261	Volume: 290.375
Hydrophobic surface: 431.411	Hydrophilic surface: 103.592

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.