MMsINC Database Search


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MMsINC code: MMs00166075

Type: Neutral
Formula: C₂₀H₂₃N₅O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2)C

InChI:

InChI=1/C20H23N5O3S/c1-28-16-9-7-15(8-10-16)21-19-17-5-3-4-6-18(17)22-20(23-19)24-11-13-25(14-12-24)29(2,26)27/h3-10H,11-14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.863 kcal/mol

Physical Properties
Molecular Weight: 413.502 g/mol	logS: -4.67841	SlogP: 2.4636	Reactive groups: 0

Topological Properties
Globularity: 0.0638406	Sterimol/B1: 2.51346	Sterimol/B2: 2.57253	Sterimol/B3: 4.87197
Sterimol/B4: 13.57	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 659.04	Positive charged surface: 436.711	Negative charged surface: 216.635	Volume: 375.875
Hydrophobic surface: 541.323	Hydrophilic surface: 117.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.