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IFLAB-ZINC04370287

MMsINC code: MMs02048455

Type: Ionized
Formula: C₁₉H₂₁N₆O₃S+

SMILES:

S(CC(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C19H20N6O3S/c26-16(9-29-19-17-18(21-10-20-17)22-11-23-19)25-5-3-24(4-6-25)8-13-1-2-14-15(7-13)28-12-27-14/h1-2,7,10-11H,3-6,8-9,12H2,(H,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3989 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.482 g/mol	logS: -4.61652	SlogP: 0.3674	Reactive groups: 0

Topological Properties
Globularity: 0.0502534	Sterimol/B1: 3.27767	Sterimol/B2: 3.8879	Sterimol/B3: 5.09696
Sterimol/B4: 6.65502	Sterimol/L: 18.736

Surface and Volume Properties
Accessible surface: 669.045	Positive charged surface: 497.501	Negative charged surface: 171.544	Volume: 370
Hydrophobic surface: 413.22	Hydrophilic surface: 255.825

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 0

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Parent related molecule:

MMs02048454
IFLAB-ZINC04370287