MMsINC Database Search


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MMsINC code: MMs02921844

Type: Neutral
Formula: C₁₀H₁₂N₄O₅S

SMILES:

S(=O)(=O)(NNC(=O)C(=O)N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C10H12N4O5S/c1-6(15)12-7-2-4-8(5-3-7)20(18,19)14-13-10(17)9(11)16/h2-5,14H,1H3,(H2,11,16)(H,12,15)(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6508 kcal/mol

Physical Properties
Molecular Weight: 300.295 g/mol	logS: -2.278	SlogP: -1.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0421141	Sterimol/B1: 2.3712	Sterimol/B2: 3.1342	Sterimol/B3: 4.11863
Sterimol/B4: 6.30307	Sterimol/L: 16.2491

Surface and Volume Properties
Accessible surface: 500.016	Positive charged surface: 268.13	Negative charged surface: 231.885	Volume: 239.75
Hydrophobic surface: 203.084	Hydrophilic surface: 296.932

Pharmacophoric Properties
Hydrogen bond donors: 4	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.