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MMsINC code: MMs01433035

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O3S/c19-25(23,24)15-7-5-13(6-8-15)9-10-20-18(22)11-14-12-21-17-4-2-1-3-16(14)17/h1-8,12,21H,9-11H2,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4747 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.93836	SlogP: 1.71664	Reactive groups: 0

Topological Properties
Globularity: 0.0511264	Sterimol/B1: 2.40749	Sterimol/B2: 3.17268	Sterimol/B3: 4.81412
Sterimol/B4: 6.76523	Sterimol/L: 19.3523

Surface and Volume Properties
Accessible surface: 627.386	Positive charged surface: 360.11	Negative charged surface: 263.665	Volume: 325.875
Hydrophobic surface: 407.312	Hydrophilic surface: 220.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01433036
ENAMINE-ZINC03423087