MMsINC Database Search


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MMsINC code: MMs01042242

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCCCC1)c1cc2c(N(C)C(=O)C2(C)C)cc1

InChI:

InChI=1/C19H28N2O3S/c1-19(2)16-13-15(11-12-17(16)21(3)18(19)22)25(23,24)20-14-9-7-5-4-6-8-10-14/h11-14,20H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5907 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.40795	SlogP: 3.3318	Reactive groups: 0

Topological Properties
Globularity: 0.115751	Sterimol/B1: 2.10916	Sterimol/B2: 3.85908	Sterimol/B3: 6.27173
Sterimol/B4: 6.29313	Sterimol/L: 14.7752

Surface and Volume Properties
Accessible surface: 577.088	Positive charged surface: 385.753	Negative charged surface: 191.336	Volume: 345.625
Hydrophobic surface: 430.232	Hydrophilic surface: 146.856

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.