MMsINC Database Search


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MMsINC code: MMs00290910

Type: Ionized
Formula: C₁₇H₁₆N₅O₃S-

SMILES:

S(CC(=O)NC1CC1)c1nc2n(c3c(cc(cc3)C)c2nn1)CC(=O)[O-]

InChI:

InChI=1/C17H17N5O3S/c1-9-2-5-12-11(6-9)15-16(22(12)7-14(24)25)19-17(21-20-15)26-8-13(23)18-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6281 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -6.12275	SlogP: 0.67492	Reactive groups: 0

Topological Properties
Globularity: 0.0328221	Sterimol/B1: 2.32978	Sterimol/B2: 3.24571	Sterimol/B3: 4.40362
Sterimol/B4: 9.25013	Sterimol/L: 18.8762

Surface and Volume Properties
Accessible surface: 633.886	Positive charged surface: 332.097	Negative charged surface: 295.758	Volume: 329.375
Hydrophobic surface: 364.986	Hydrophilic surface: 268.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00290909
ASINEX-ZINC03874132