MMsINC Database Search


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MMsINC code: MMs00113120

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(OC)cc2)C1c1ccc(cc1)C

InChI:

InChI=1/C17H19NO3S2/c1-13-3-5-14(6-4-13)17-18(11-12-22-17)23(19,20)16-9-7-15(21-2)8-10-16/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2443 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -4.61209	SlogP: 3.53542	Reactive groups: 0

Topological Properties
Globularity: 0.131027	Sterimol/B1: 2.76066	Sterimol/B2: 2.99	Sterimol/B3: 5.06842
Sterimol/B4: 8.2888	Sterimol/L: 13.8525

Surface and Volume Properties
Accessible surface: 514.624	Positive charged surface: 307.41	Negative charged surface: 207.214	Volume: 314.25
Hydrophobic surface: 410.047	Hydrophilic surface: 104.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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.