MMsINC Database Search


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MMsINC code: MMs01663402

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)CCc2c3c([nH]c2)cccc3)c(cc1)C

InChI:

InChI=1/C20H23N3O3S/c1-14-8-10-16(27(25,26)23(2)3)12-19(14)22-20(24)11-9-15-13-21-18-7-5-4-6-17(15)18/h4-8,10,12-13,21H,9,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2204 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -3.66219	SlogP: 3.29789	Reactive groups: 0

Topological Properties
Globularity: 0.083482	Sterimol/B1: 2.04396	Sterimol/B2: 4.38882	Sterimol/B3: 4.93896
Sterimol/B4: 9.53059	Sterimol/L: 17.8798

Surface and Volume Properties
Accessible surface: 658.539	Positive charged surface: 423.311	Negative charged surface: 230.589	Volume: 363.125
Hydrophobic surface: 527.679	Hydrophilic surface: 130.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.