MMsINC Database Search


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MMsINC code: MMs02701842

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-13-8-10-16(11-9-13)24(22,23)20(12-18(21)19-4)17-7-5-6-14(2)15(17)3/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2401 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.40318	SlogP: 2.55316	Reactive groups: 0

Topological Properties
Globularity: 0.127623	Sterimol/B1: 3.09064	Sterimol/B2: 3.25362	Sterimol/B3: 4.87402
Sterimol/B4: 7.85588	Sterimol/L: 15.1533

Surface and Volume Properties
Accessible surface: 574.381	Positive charged surface: 371.44	Negative charged surface: 202.941	Volume: 328.375
Hydrophobic surface: 481.83	Hydrophilic surface: 92.551

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.