MMsINC Database Search


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MMsINC code: MMs02922853

Type: Neutral
Formula: C₁₄H₁₇NO₄S₂

SMILES:

s1cccc1S(=O)(=O)NC(C)c1cc(OC)ccc1OC

InChI:

InChI=1/C14H17NO4S2/c1-10(15-21(16,17)14-5-4-8-20-14)12-9-11(18-2)6-7-13(12)19-3/h4-10,15H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6832 kcal/mol

Physical Properties
Molecular Weight: 327.425 g/mol	logS: -3.38374	SlogP: 2.9003	Reactive groups: 0

Topological Properties
Globularity: 0.348251	Sterimol/B1: 2.04049	Sterimol/B2: 5.19723	Sterimol/B3: 5.356
Sterimol/B4: 7.8297	Sterimol/L: 12.8816

Surface and Volume Properties
Accessible surface: 537.515	Positive charged surface: 322.208	Negative charged surface: 215.307	Volume: 288.125
Hydrophobic surface: 433.812	Hydrophilic surface: 103.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.