MMsINC Database Search


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MMsINC code: MMs01058684

Type: Neutral
Formula: C₁₇H₁₈N₄O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2N(C)C(=O)C(=O)N(c2cc1C)C

InChI:

InChI=1/C17H18N4O4S/c1-11-7-13-14(21(3)17(23)16(22)20(13)2)8-15(11)26(24,25)19-10-12-5-4-6-18-9-12/h4-9,19H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4496 kcal/mol

Physical Properties
Molecular Weight: 374.421 g/mol	logS: -2.23413	SlogP: 1.07412	Reactive groups: 0

Topological Properties
Globularity: 0.125114	Sterimol/B1: 2.51386	Sterimol/B2: 3.40589	Sterimol/B3: 5.45043
Sterimol/B4: 7.16082	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 586.305	Positive charged surface: 379.565	Negative charged surface: 206.74	Volume: 326.75
Hydrophobic surface: 408.746	Hydrophilic surface: 177.559

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.