MMsINC Database Search


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MMsINC code: MMs00334932

Type: Neutral
Formula: C₁₉H₂₁N₅O₃S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nnc(n1C)-c1occc1

InChI:

InChI=1/C19H21N5O3S/c1-23-18(16-3-2-10-27-16)21-22-19(23)28-13-17(25)20-14-4-6-15(7-5-14)24-8-11-26-12-9-24/h2-7,10H,8-9,11-13H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.077 kcal/mol

Physical Properties
Molecular Weight: 399.475 g/mol	logS: -5.96896	SlogP: 3.0017	Reactive groups: 0

Topological Properties
Globularity: 0.013194	Sterimol/B1: 2.19968	Sterimol/B2: 2.59953	Sterimol/B3: 3.90871
Sterimol/B4: 6.12366	Sterimol/L: 23.1771

Surface and Volume Properties
Accessible surface: 674.791	Positive charged surface: 449.392	Negative charged surface: 225.399	Volume: 366
Hydrophobic surface: 533.519	Hydrophilic surface: 141.272

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.