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CHEMDIV-ZINC06748757

MMsINC code: MMs01011126

Type: Neutral
Formula: C₂₃H₂₄N₄O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C23H24N4O2S/c28-22(24-9-4-10-26-11-13-29-14-12-26)18-7-8-20-21(15-18)30-23-25-19(16-27(20)23)17-5-2-1-3-6-17/h1-3,5-8,15-16H,4,9-14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.272 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.537 g/mol	logS: -5.84521	SlogP: 3.456	Reactive groups: 0

Topological Properties
Globularity: 0.00904228	Sterimol/B1: 2.96282	Sterimol/B2: 3.18209	Sterimol/B3: 3.38094
Sterimol/B4: 7.61454	Sterimol/L: 24.0146

Surface and Volume Properties
Accessible surface: 728.824	Positive charged surface: 460.89	Negative charged surface: 267.934	Volume: 400.5
Hydrophobic surface: 626.038	Hydrophilic surface: 102.786

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

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Ions/Tautomers related molecules

MMs01011127
CHEMDIV-ZINC06748757