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ASINEX-ZINC04160434

MMsINC code: MMs00311883

Type: Ionized
Formula: C₁₉H₂₇N₄O₄S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO)NCCC[NH+](C)C

InChI:

InChI=1/C19H26N4O4S/c1-22(2)5-3-4-20-19(28)23(6-7-24)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)25/h8-10,24H,3-7,11-12H2,1-2H3,(H,20,28)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.764 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.515 g/mol	logS: -3.41399	SlogP: -0.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0758695	Sterimol/B1: 1.98542	Sterimol/B2: 3.74464	Sterimol/B3: 5.46361
Sterimol/B4: 8.59407	Sterimol/L: 19.8737

Surface and Volume Properties
Accessible surface: 684.975	Positive charged surface: 506.848	Negative charged surface: 178.128	Volume: 383.75
Hydrophobic surface: 422.732	Hydrophilic surface: 262.243

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00311882
ASINEX-ZINC04160434