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MMsINC code: MMs02031445

Type: Neutral
Formula: C₁₉H₂₆N₄O₂S

SMILES:

S(=O)(=O)(NCC(N1CCN(CC1)CC)c1cccnc1)c1ccccc1

InChI:

InChI=1/C19H26N4O2S/c1-2-22-11-13-23(14-12-22)19(17-7-6-10-20-15-17)16-21-26(24,25)18-8-4-3-5-9-18/h3-10,15,19,21H,2,11-14,16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3385 kcal/mol

Physical Properties
Molecular Weight: 374.509 g/mol	logS: -2.00445	SlogP: 1.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0922764	Sterimol/B1: 2.56154	Sterimol/B2: 2.98178	Sterimol/B3: 3.96667
Sterimol/B4: 10.9763	Sterimol/L: 14.6848

Surface and Volume Properties
Accessible surface: 635.48	Positive charged surface: 432.232	Negative charged surface: 203.248	Volume: 358
Hydrophobic surface: 526.142	Hydrophilic surface: 109.338

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

MMs02031446
IFLAB-ZINC04251665