MMsINC Database Search


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MMsINC code: MMs01712432

Type: Neutral
Formula: C₁₅H₁₈N₄O₄S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC)c1ncccn1

InChI:

InChI=1/C15H18N4O4S2/c1-19(2)25(21,22)11-5-6-13(23-3)12(9-11)18-14(20)10-24-15-16-7-4-8-17-15/h4-9H,10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7005 kcal/mol

Physical Properties
Molecular Weight: 382.465 g/mol	logS: -3.87125	SlogP: 1.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0402889	Sterimol/B1: 2.35812	Sterimol/B2: 2.36227	Sterimol/B3: 4.79385
Sterimol/B4: 10.0424	Sterimol/L: 18.2449

Surface and Volume Properties
Accessible surface: 627.313	Positive charged surface: 451.848	Negative charged surface: 175.465	Volume: 331.125
Hydrophobic surface: 461.105	Hydrophilic surface: 166.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.