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AURORAFEINCHEMIE-ZINC01897415

MMsINC code: MMs00449219

Type: Ionized
Formula: C₁₇H₁₈N₃O₃S-

SMILES:

S(CCC(Nc1nc(nc2c1oc1c2cccc1)CC)C(=O)[O-])C

InChI:

InChI=1/C17H19N3O3S/c1-3-13-19-14-10-6-4-5-7-12(10)23-15(14)16(20-13)18-11(17(21)22)8-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,21,22)(H,18,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3736 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -5.30027	SlogP: 2.22187	Reactive groups: 0

Topological Properties
Globularity: 0.207642	Sterimol/B1: 2.44107	Sterimol/B2: 2.4992	Sterimol/B3: 7.20265
Sterimol/B4: 9.43167	Sterimol/L: 14.6322

Surface and Volume Properties
Accessible surface: 598.127	Positive charged surface: 340.118	Negative charged surface: 251.996	Volume: 317.125
Hydrophobic surface: 407.827	Hydrophilic surface: 190.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00449218
AURORAFEINCHEMIE-ZINC01897415