MMsINC Database Search


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MMsINC code: MMs02532727

Type: Neutral
Formula: C₂₂H₂₆N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C22H26N4O3S/c27-22(17-4-3-5-17)26-11-9-18-16-19(7-8-20(18)26)30(28,29)25-14-12-24(13-15-25)21-6-1-2-10-23-21/h1-2,6-8,10,16-17H,3-5,9,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.402 kcal/mol

Physical Properties
Molecular Weight: 426.541 g/mol	logS: -3.3262	SlogP: 2.28167	Reactive groups: 0

Topological Properties
Globularity: 0.056134	Sterimol/B1: 2.47342	Sterimol/B2: 2.86835	Sterimol/B3: 5.76209
Sterimol/B4: 6.95451	Sterimol/L: 21.2013

Surface and Volume Properties
Accessible surface: 682.204	Positive charged surface: 355.936	Negative charged surface: 169.151	Volume: 396.75
Hydrophobic surface: 587.334	Hydrophilic surface: 94.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.