MMsINC Database Search


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MMsINC code: MMs01977111

Type: Neutral
Formula: C₁₄H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C14H16N4O4S/c1-9-8-10(2)16-13(15-9)18-23(20,21)12-6-4-11(5-7-12)17-14(19)22-3/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.904094 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -3.45701	SlogP: 2.07254	Reactive groups: 0

Topological Properties
Globularity: 0.0794826	Sterimol/B1: 2.18938	Sterimol/B2: 3.16457	Sterimol/B3: 5.07552
Sterimol/B4: 8.04168	Sterimol/L: 17.4399

Surface and Volume Properties
Accessible surface: 554.155	Positive charged surface: 348.156	Negative charged surface: 205.999	Volume: 293.625
Hydrophobic surface: 379.617	Hydrophilic surface: 174.538

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.