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MMsINC code: MMs01605386

Type: Tautomer
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O3S/c23-17(21-18-19-15-8-1-2-9-16(15)20-18)13-6-5-7-14(12-13)26(24,25)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11H2,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7986 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.84225	SlogP: 2.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0464993	Sterimol/B1: 2.7883	Sterimol/B2: 3.93617	Sterimol/B3: 4.30611
Sterimol/B4: 7.2598	Sterimol/L: 18.4308

Surface and Volume Properties
Accessible surface: 615.989	Positive charged surface: 358.193	Negative charged surface: 257.796	Volume: 328.375
Hydrophobic surface: 459.214	Hydrophilic surface: 156.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01605385
ENAMINE-ZINC05266638