MMsINC Database Search


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MMsINC code: MMs02761345

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1c(cccc1C)C)C)c1ccc(cc1)C)C

InChI:

InChI=1/C19H24N2O3S/c1-13-9-11-17(12-10-13)21(25(5,23)24)16(4)19(22)20-18-14(2)7-6-8-15(18)3/h6-12,16H,1-5H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.47 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.41694	SlogP: 3.40506	Reactive groups: 0

Topological Properties
Globularity: 0.174535	Sterimol/B1: 2.19711	Sterimol/B2: 3.53029	Sterimol/B3: 5.10737
Sterimol/B4: 9.15346	Sterimol/L: 13.5981

Surface and Volume Properties
Accessible surface: 572.438	Positive charged surface: 327.221	Negative charged surface: 245.216	Volume: 344
Hydrophobic surface: 489.436	Hydrophilic surface: 83.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.