MMsINC Database Search


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MMsINC code: MMs01667265

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C20H23N3O3S/c1-3-23(4-2)27(25,26)17-9-7-8-16(13-17)22-20(24)12-15-14-21-19-11-6-5-10-18(15)19/h5-11,13-14,21H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9676 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.27422	SlogP: 3.37957	Reactive groups: 0

Topological Properties
Globularity: 0.063106	Sterimol/B1: 2.52527	Sterimol/B2: 3.40523	Sterimol/B3: 4.31579
Sterimol/B4: 6.94298	Sterimol/L: 18.8111

Surface and Volume Properties
Accessible surface: 646.979	Positive charged surface: 385.341	Negative charged surface: 257.726	Volume: 365
Hydrophobic surface: 471.999	Hydrophilic surface: 174.98

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.