MMsINC Database Search


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MMsINC code: MMs00443995

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)Nc2cc(ccc2)C)cc1C(=O)NCC

InChI:

InChI=1/C15H18N2O3S2/c1-4-16-15(18)13-9-14(11(3)21-13)22(19,20)17-12-7-5-6-10(2)8-12/h5-9,17H,4H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5818 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -4.11404	SlogP: 2.91544	Reactive groups: 0

Topological Properties
Globularity: 0.179257	Sterimol/B1: 3.55365	Sterimol/B2: 3.97533	Sterimol/B3: 5.11138
Sterimol/B4: 6.77486	Sterimol/L: 14.7961

Surface and Volume Properties
Accessible surface: 570.805	Positive charged surface: 317.139	Negative charged surface: 253.666	Volume: 301.5
Hydrophobic surface: 425.445	Hydrophilic surface: 145.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.