MMsINC Database Search


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MMsINC code: MMs01284634

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5914 kcal/mol

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

Topological Properties
Globularity: 0.0707666	Sterimol/B1: 2.86394	Sterimol/B2: 3.47554	Sterimol/B3: 5.3171
Sterimol/B4: 6.43138	Sterimol/L: 18.4913

Surface and Volume Properties
Accessible surface: 647.956	Positive charged surface: 391.324	Negative charged surface: 253.65	Volume: 364.75
Hydrophobic surface: 472.592	Hydrophilic surface: 175.364

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.