MMsINC Database Search


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MMsINC code: MMs00879262

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)CCOC)C

InChI:

InChI=1/C19H24N2O4S/c1-25-12-11-20(26(2,23)24)13-15(22)14-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)21/h3-10,15,22H,11-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6348 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.23961	SlogP: 2.3298	Reactive groups: 0

Topological Properties
Globularity: 0.0482824	Sterimol/B1: 2.95133	Sterimol/B2: 4.59654	Sterimol/B3: 5.15869
Sterimol/B4: 6.76877	Sterimol/L: 16.3648

Surface and Volume Properties
Accessible surface: 607.787	Positive charged surface: 375.85	Negative charged surface: 221.418	Volume: 354.625
Hydrophobic surface: 530.966	Hydrophilic surface: 76.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.