MMsINC Database Search


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MMsINC code: MMs03838171

Type: Neutral
Formula: C₂₀H₂₁N₄O₃S+

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1OC)c1[n+](cc[nH]1)C

InChI:

InChI=1/C20H20N4O3S/c1-24-12-11-21-20(24)28-13-18(25)22-15-9-7-14(8-10-15)19(26)23-16-5-3-4-6-17(16)27-2/h3-12H,13H2,1-2H3,(H2,22,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.666 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -5.49866	SlogP: 3.1901	Reactive groups: 0

Topological Properties
Globularity: 0.00725131	Sterimol/B1: 2.56756	Sterimol/B2: 3.08708	Sterimol/B3: 3.14397
Sterimol/B4: 7.83172	Sterimol/L: 22.2821

Surface and Volume Properties
Accessible surface: 691.75	Positive charged surface: 497.933	Negative charged surface: 193.817	Volume: 368.625
Hydrophobic surface: 482.274	Hydrophilic surface: 209.476

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