MMsINC Database Search


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MMsINC code: MMs02032547

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C19H20N2O3S/c1-12-5-3-7-15(9-12)20-25(23,24)16-10-14-6-4-8-21-18(14)17(11-16)13(2)19(21)22/h3,5,7,9-11,13,20H,4,6,8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6253 kcal/mol

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

Topological Properties
Globularity: 0.21562	Sterimol/B1: 2.16018	Sterimol/B2: 4.50223	Sterimol/B3: 6.74389
Sterimol/B4: 7.11164	Sterimol/L: 13.4874

Surface and Volume Properties
Accessible surface: 565.34	Positive charged surface: 352.741	Negative charged surface: 212.599	Volume: 327
Hydrophobic surface: 428.745	Hydrophilic surface: 136.595

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.