MMsINC Database Search


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MMsINC code: MMs03871196

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C)c1ccncc1)c1ccccc1

InChI:

InChI=1/C20H19N3O3S/c1-16-7-9-17(10-8-16)22-20(24)15-23(18-11-13-21-14-12-18)27(25,26)19-5-3-2-4-6-19/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)=100.351 kcal/mol

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

Topological Properties
Globularity: 0.201464	Sterimol/B1: 3.27344	Sterimol/B2: 5.22503	Sterimol/B3: 6.14069
Sterimol/B4: 6.38995	Sterimol/L: 14.6359

Surface and Volume Properties
Accessible surface: 606.629	Positive charged surface: 370.907	Negative charged surface: 235.722	Volume: 350.375
Hydrophobic surface: 506.529	Hydrophilic surface: 100.1

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.