MMsINC Database Search


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MMsINC code: MMs01692227

Type: Tautomer
Formula: C₂₁H₂₆N₄O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(nc1)N1CC(=O)NCC1

InChI:

InChI=1/C21H26N4O3S/c26-21-16-24(13-10-22-21)20-7-6-19(15-23-20)29(27,28)25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.742 kcal/mol

Physical Properties
Molecular Weight: 414.53 g/mol	logS: -3.37191	SlogP: 1.66117	Reactive groups: 0

Topological Properties
Globularity: 0.108152	Sterimol/B1: 2.33997	Sterimol/B2: 3.37364	Sterimol/B3: 4.9191
Sterimol/B4: 8.69695	Sterimol/L: 18.3353

Surface and Volume Properties
Accessible surface: 661.964	Positive charged surface: 443.931	Negative charged surface: 218.033	Volume: 384.375
Hydrophobic surface: 505.704	Hydrophilic surface: 156.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01692226
ENAMINE-ZINC06651436