MMsINC Database Search


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MMsINC code: MMs00570094

Type: Neutral
Formula: C₁₄H₁₇NO₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCOc1cc(cc(c1)C)C

InChI:

InChI=1/C14H17NO3S2/c1-11-8-12(2)10-13(9-11)18-6-5-15-20(16,17)14-4-3-7-19-14/h3-4,7-10,15H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5626 kcal/mol

Physical Properties
Molecular Weight: 311.426 g/mol	logS: -3.98043	SlogP: 2.72224	Reactive groups: 0

Topological Properties
Globularity: 0.0571714	Sterimol/B1: 2.35767	Sterimol/B2: 3.59661	Sterimol/B3: 4.81669
Sterimol/B4: 7.15471	Sterimol/L: 15.4364

Surface and Volume Properties
Accessible surface: 557.687	Positive charged surface: 298.786	Negative charged surface: 258.901	Volume: 281.375
Hydrophobic surface: 471.698	Hydrophilic surface: 85.989

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.