MMsINC Database Search


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MMsINC code: MMs02613971

Type: Neutral
Formula: C₂₃H₂₂N₆O₃S

SMILES:

S(=O)(=O)(N1Cc2c(nc(nc2N2CCOCC2)-c2ncccc2)CC1)c1cc(ccc1)C#N

InChI:

InChI=1/C23H22N6O3S/c24-15-17-4-3-5-18(14-17)33(30,31)29-9-7-20-19(16-29)23(28-10-12-32-13-11-28)27-22(26-20)21-6-1-2-8-25-21/h1-6,8,14H,7,9-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.15 kcal/mol

Physical Properties
Molecular Weight: 462.534 g/mol	logS: -4.58339	SlogP: 2.26025	Reactive groups: 0

Topological Properties
Globularity: 0.287408	Sterimol/B1: 2.54913	Sterimol/B2: 5.54899	Sterimol/B3: 6.19703
Sterimol/B4: 10.3856	Sterimol/L: 14.805

Surface and Volume Properties
Accessible surface: 706.482	Positive charged surface: 466.497	Negative charged surface: 239.985	Volume: 414.5
Hydrophobic surface: 515.806	Hydrophilic surface: 190.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.