MMsINC Database Search


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MMsINC code: MMs01265846

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1ncccn1

InChI:

InChI=1/C14H16N4O3S2/c1-18(2)23(20,21)12-6-4-11(5-7-12)17-13(19)10-22-14-15-8-3-9-16-14/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3123 kcal/mol

Physical Properties
Molecular Weight: 352.439 g/mol	logS: -3.82087	SlogP: 1.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0315234	Sterimol/B1: 2.92217	Sterimol/B2: 3.06165	Sterimol/B3: 4.51018
Sterimol/B4: 4.61047	Sterimol/L: 19.2893

Surface and Volume Properties
Accessible surface: 586.843	Positive charged surface: 394.778	Negative charged surface: 192.064	Volume: 306.875
Hydrophobic surface: 421.676	Hydrophilic surface: 165.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.