MMsINC Database Search


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MMsINC code: MMs02064602

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-14-18-12-17(11-16-9-6-10-22(19(16)18)20(14)23)26(24,25)21(2)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,14H,6,9-10,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6829 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -3.93372	SlogP: 3.16997	Reactive groups: 0

Topological Properties
Globularity: 0.0679355	Sterimol/B1: 2.1329	Sterimol/B2: 3.25296	Sterimol/B3: 4.24245
Sterimol/B4: 7.85409	Sterimol/L: 17.3364

Surface and Volume Properties
Accessible surface: 601.439	Positive charged surface: 388.228	Negative charged surface: 213.211	Volume: 345.25
Hydrophobic surface: 491.167	Hydrophilic surface: 110.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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.