MMsINC Database Search


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MMsINC code: MMs03283795

Type: Neutral
Formula: C₁₆H₁₅N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N=NC=2C(=O)N(NC=2C)c2ccccc2)cc1

InChI:

InChI=1/C16H15N5O3S/c1-11-15(16(22)21(20-11)13-5-3-2-4-6-13)19-18-12-7-9-14(10-8-12)25(17,23)24/h2-10,20H,1H3,(H2,17,23,24)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9237 kcal/mol

Physical Properties
Molecular Weight: 357.394 g/mol	logS: -4.06128	SlogP: 2.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0115965	Sterimol/B1: 2.25199	Sterimol/B2: 2.85069	Sterimol/B3: 3.16797
Sterimol/B4: 7.43936	Sterimol/L: 19.3753

Surface and Volume Properties
Accessible surface: 592.356	Positive charged surface: 302.911	Negative charged surface: 289.445	Volume: 307.625
Hydrophobic surface: 405.546	Hydrophilic surface: 186.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.