MMsINC Database Search


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MMsINC code: MMs02488948

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S1(=O)c2c(NC(=O)C1CC(=O)Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C18H18N2O3S/c1-11-7-8-13(9-12(11)2)19-17(21)10-16-18(22)20-14-5-3-4-6-15(14)24(16)23/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)/t16-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6921 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.85217	SlogP: 2.76054	Reactive groups: 0

Topological Properties
Globularity: 0.0768914	Sterimol/B1: 3.73384	Sterimol/B2: 4.00335	Sterimol/B3: 4.30985
Sterimol/B4: 6.39375	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 578.836	Positive charged surface: 326.573	Negative charged surface: 252.263	Volume: 312.625
Hydrophobic surface: 437.481	Hydrophilic surface: 141.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.