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ASINEX-ZINC04133122

MMsINC code: MMs00308952

Type: Ionized
Formula: C₁₉H₂₉N₄O₃S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO)NCCC[NH+](C)C

InChI:

InChI=1/C19H28N4O3S/c1-22(2)8-4-7-20-19(27)23(9-10-24)13-15-11-14-5-6-16(26-3)12-17(14)21-18(15)25/h5-6,11-12,24H,4,7-10,13H2,1-3H3,(H,20,27)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.943 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.532 g/mol	logS: -3.50927	SlogP: -0.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0622051	Sterimol/B1: 2.17457	Sterimol/B2: 3.6001	Sterimol/B3: 5.64049
Sterimol/B4: 8.6177	Sterimol/L: 20.1861

Surface and Volume Properties
Accessible surface: 695.666	Positive charged surface: 529.16	Negative charged surface: 166.506	Volume: 390.25
Hydrophobic surface: 476.262	Hydrophilic surface: 219.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00308951
ASINEX-ZINC04133122