MMsINC Database Search


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MMsINC code: MMs02075467

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3S/c1-12-5-7-16(8-6-12)25(23,24)20-15-10-14-4-3-9-21-18(14)17(11-15)13(2)19(21)22/h5-8,10-11,13,20H,3-4,9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6717 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.38802	SlogP: 3.19209	Reactive groups: 0

Topological Properties
Globularity: 0.255766	Sterimol/B1: 2.32916	Sterimol/B2: 4.94981	Sterimol/B3: 5.14349
Sterimol/B4: 7.98896	Sterimol/L: 13.8414

Surface and Volume Properties
Accessible surface: 582.479	Positive charged surface: 357.537	Negative charged surface: 224.942	Volume: 325.25
Hydrophobic surface: 443.076	Hydrophilic surface: 139.403

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.