MMsINC Database Search


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MMsINC code: MMs02612991

Type: Neutral
Formula: C₁₇H₂₂N₄O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)N(C)C

InChI:

InChI=1/C17H22N4O4S/c1-20(2)17(22)21-10-8-13(9-11-21)16-18-15(19-25-16)12-4-6-14(7-5-12)26(3,23)24/h4-7,13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.107 kcal/mol

Physical Properties
Molecular Weight: 378.453 g/mol	logS: -3.5882	SlogP: 2.0011	Reactive groups: 0

Topological Properties
Globularity: 0.0417722	Sterimol/B1: 3.02242	Sterimol/B2: 3.70382	Sterimol/B3: 3.93028
Sterimol/B4: 4.60527	Sterimol/L: 20.7951

Surface and Volume Properties
Accessible surface: 630.127	Positive charged surface: 409.755	Negative charged surface: 220.372	Volume: 337.625
Hydrophobic surface: 485.361	Hydrophilic surface: 144.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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.