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MMsINC code: MMs02265282

Type: Ionized
Formula: C₁₅H₁₆N₃O₃S-

SMILES:

S(CCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)[O-])CC

InChI:

InChI=1/C15H17N3O3S/c1-2-22-8-7-12(15(20)21)18-14(19)13-9-16-10-5-3-4-6-11(10)17-13/h3-6,9,12H,2,7-8H2,1H3,(H,18,19)(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3553 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.76028	SlogP: 0.6213	Reactive groups: 0

Topological Properties
Globularity: 0.0748066	Sterimol/B1: 2.42856	Sterimol/B2: 2.62826	Sterimol/B3: 4.79925
Sterimol/B4: 8.68255	Sterimol/L: 16.8602

Surface and Volume Properties
Accessible surface: 573.459	Positive charged surface: 337.704	Negative charged surface: 235.754	Volume: 290.5
Hydrophobic surface: 359.569	Hydrophilic surface: 213.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02265281
NCID-ZINC01615669