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MMsINC code: MMs02970190

Type: Neutral
Formula: C₁₉H₂₆N₄O₃S

SMILES:

S(=O)(=O)(NCC(N1CCN(CC1)c1ccc(OC)cc1)c1cccnc1)C

InChI:

InChI=1/C19H26N4O3S/c1-26-18-7-5-17(6-8-18)22-10-12-23(13-11-22)19(15-21-27(2,24)25)16-4-3-9-20-14-16/h3-9,14,19,21H,10-13,15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.759 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -1.72762	SlogP: 1.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0490376	Sterimol/B1: 3.06768	Sterimol/B2: 4.34336	Sterimol/B3: 5.85742
Sterimol/B4: 6.01563	Sterimol/L: 19.1106

Surface and Volume Properties
Accessible surface: 649.795	Positive charged surface: 449.9	Negative charged surface: 199.895	Volume: 368
Hydrophobic surface: 530.969	Hydrophilic surface: 118.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02970191
PUBCHEM-ZINC02972710