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ASINEX-ZINC04160489

MMsINC code: MMs00311953

Type: Ionized
Formula: C₂₀H₂₉N₄O₄S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCC[NH+](C)C)NCCOC

InChI:

InChI=1/C20H28N4O4S/c1-23(2)6-4-7-24(20(29)21-5-8-26-3)12-15-9-14-10-17-18(28-13-27-17)11-16(14)22-19(15)25/h9-11H,4-8,12-13H2,1-3H3,(H,21,29)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1696 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -3.75917	SlogP: 0.1083	Reactive groups: 0

Topological Properties
Globularity: 0.0766453	Sterimol/B1: 3.96653	Sterimol/B2: 4.04465	Sterimol/B3: 4.58889
Sterimol/B4: 8.32075	Sterimol/L: 18.2183

Surface and Volume Properties
Accessible surface: 703.21	Positive charged surface: 546.405	Negative charged surface: 156.805	Volume: 405.125
Hydrophobic surface: 472.767	Hydrophilic surface: 230.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00311952
ASINEX-ZINC04160489