MMsINC Database Search


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MMsINC code: MMs00566074

Type: Ionized
Formula: C₁₅H₁₄N₅O₃S₂-

SMILES:

S(CC(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H15N5O3S2/c16-25(22,23)11-5-3-10(4-6-11)8-18-13(21)9-24-15-19-12-2-1-7-17-14(12)20-15/h1-7H,8-9H2,(H4,16,17,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9582 kcal/mol

Physical Properties
Molecular Weight: 376.441 g/mol	logS: -5.59811	SlogP: 1.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0575546	Sterimol/B1: 3.25729	Sterimol/B2: 3.74025	Sterimol/B3: 3.92796
Sterimol/B4: 7.53035	Sterimol/L: 18.1602

Surface and Volume Properties
Accessible surface: 611.786	Positive charged surface: 316.382	Negative charged surface: 295.404	Volume: 317.875
Hydrophobic surface: 346.574	Hydrophilic surface: 265.212

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

MMs00566073
CHEMBLOCK-ZINC04626079