MMsINC Database Search


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MMsINC code: MMs01003543

Type: Neutral
Formula: C₂₁H₂₆N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C21H26N4O3S/c1-3-21(26)25-16(2)14-17-15-18(7-8-19(17)25)29(27,28)24-12-10-23(11-13-24)20-6-4-5-9-22-20/h4-9,15-16H,3,10-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.097 kcal/mol

Physical Properties
Molecular Weight: 414.53 g/mol	logS: -3.03846	SlogP: 2.28007	Reactive groups: 0

Topological Properties
Globularity: 0.239467	Sterimol/B1: 2.55355	Sterimol/B2: 4.50939	Sterimol/B3: 7.67761
Sterimol/B4: 7.74442	Sterimol/L: 15.0794

Surface and Volume Properties
Accessible surface: 660	Positive charged surface: 454.605	Negative charged surface: 205.395	Volume: 385.625
Hydrophobic surface: 514.679	Hydrophilic surface: 145.321

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