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MMsINC code: MMs01957378

Type: Neutral
Formula: C₂₀H₂₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN1CCOCC1)c1ccccc1

InChI:

InChI=1/C20H24N4O3S/c1-23-19-8-7-16(22-28(25,26)17-5-3-2-4-6-17)15-18(19)21-20(23)9-10-24-11-13-27-14-12-24/h2-8,15,22H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.346 kcal/mol

Physical Properties
Molecular Weight: 400.503 g/mol	logS: -3.41665	SlogP: 2.60797	Reactive groups: 0

Topological Properties
Globularity: 0.0844873	Sterimol/B1: 2.2679	Sterimol/B2: 3.50732	Sterimol/B3: 5.85377
Sterimol/B4: 6.12106	Sterimol/L: 18.0809

Surface and Volume Properties
Accessible surface: 658.257	Positive charged surface: 458.691	Negative charged surface: 199.566	Volume: 372
Hydrophobic surface: 541.117	Hydrophilic surface: 117.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01957379
IBS-ZINC06244441