MMsINC Database Search


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MMsINC code: MMs00146191

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O3S/c1-16-9-11-19(12-10-16)27(25,26)23(18-7-3-2-4-8-18)15-20(24)22-17-6-5-13-21-14-17/h2-14H,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.953 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.33451	SlogP: 3.22402	Reactive groups: 0

Topological Properties
Globularity: 0.0705836	Sterimol/B1: 3.20005	Sterimol/B2: 3.52231	Sterimol/B3: 4.67096
Sterimol/B4: 8.82868	Sterimol/L: 17.9209

Surface and Volume Properties
Accessible surface: 630.07	Positive charged surface: 380.306	Negative charged surface: 249.764	Volume: 353.125
Hydrophobic surface: 533.884	Hydrophilic surface: 96.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.