MMsINC Database Search


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MMsINC code: MMs01722187

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NC1CCCCCC1)cccc2)CC

InChI:

InChI=1/C19H28N2O3S/c1-2-25(23,24)21-14-16-10-8-7-9-15(16)13-18(21)19(22)20-17-11-5-3-4-6-12-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4195 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -3.91249	SlogP: 2.86837	Reactive groups: 0

Topological Properties
Globularity: 0.120983	Sterimol/B1: 2.12716	Sterimol/B2: 2.84902	Sterimol/B3: 5.00237
Sterimol/B4: 8.38651	Sterimol/L: 16.8989

Surface and Volume Properties
Accessible surface: 600.838	Positive charged surface: 407.188	Negative charged surface: 193.65	Volume: 349.5
Hydrophobic surface: 514.57	Hydrophilic surface: 86.268

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.