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ENAMINE-ZINC02271534

MMsINC code: MMs01249094

Type: Tautomer
Formula: C₂₄H₂₇N₅O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCN2CCOCC2)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C24H27N5O3S/c1-17-7-9-18(10-8-17)33(30,31)22-21-24(27-20-6-3-2-5-19(20)26-21)29(23(22)25)12-4-11-28-13-15-32-16-14-28/h2-3,5-10H,4,11-16,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.887 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 465.578 g/mol	logS: -5.40816	SlogP: 3.29662	Reactive groups: 0

Topological Properties
Globularity: 0.0715204	Sterimol/B1: 2.23871	Sterimol/B2: 2.94442	Sterimol/B3: 6.1818
Sterimol/B4: 10.9511	Sterimol/L: 19.5609

Surface and Volume Properties
Accessible surface: 756.883	Positive charged surface: 502.658	Negative charged surface: 254.225	Volume: 430.5
Hydrophobic surface: 625.148	Hydrophilic surface: 131.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01249093
ENAMINE-ZINC02271534