MMsINC Database Search


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MMsINC code: MMs01554759

Type: Tautomer
Formula: C₂₀H₂₂N₅O₃S+

SMILES:

s1cccc1Cn1c(C)c(cc1C)C(=O)Cn1c2c([nH+]c1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H21N5O3S/c1-12-8-15(13(2)25(12)9-14-6-5-7-29-14)16(26)10-24-11-21-18-17(24)19(27)23(4)20(28)22(18)3/h5-8,11H,9-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2465 kcal/mol

Physical Properties
Molecular Weight: 412.494 g/mol	logS: -3.30177	SlogP: 2.88784	Reactive groups: 0

Topological Properties
Globularity: 0.119493	Sterimol/B1: 2.35134	Sterimol/B2: 2.87223	Sterimol/B3: 6.51796
Sterimol/B4: 7.56037	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 658.915	Positive charged surface: 451.695	Negative charged surface: 207.22	Volume: 385
Hydrophobic surface: 501.572	Hydrophilic surface: 157.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs01554758
ENAMINE-ZINC04829781