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MMsINC code: MMs01417783

Type: Neutral
Formula: C₂₀H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CN2CCN(CC2)c2ccc(O)cc2)cc1

InChI:

InChI=1/C20H26N4O4S/c1-22(2)29(27,28)19-9-3-16(4-10-19)21-20(26)15-23-11-13-24(14-12-23)17-5-7-18(25)8-6-17/h3-10,25H,11-15H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.184 kcal/mol

Physical Properties
Molecular Weight: 418.518 g/mol	logS: -2.90706	SlogP: 1.4032	Reactive groups: 0

Topological Properties
Globularity: 0.0445781	Sterimol/B1: 3.56835	Sterimol/B2: 4.07702	Sterimol/B3: 4.47669
Sterimol/B4: 4.55892	Sterimol/L: 22.1319

Surface and Volume Properties
Accessible surface: 686.944	Positive charged surface: 490.688	Negative charged surface: 196.256	Volume: 382.875
Hydrophobic surface: 530.483	Hydrophilic surface: 156.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01417784
ENAMINE-ZINC03397143