MMsINC Database Search


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MMsINC code: MMs01676978

Type: Neutral
Formula: C₁₇H₁₈N₄O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)Nc2cc3n[nH]cc3cc2)cc1

InChI:

InChI=1/C17H18N4O4S2/c22-26(23,20-14-4-3-13-12-18-19-17(13)11-14)15-5-7-16(8-6-15)27(24,25)21-9-1-2-10-21/h3-8,11-12,20H,1-2,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2983 kcal/mol

Physical Properties
Molecular Weight: 406.487 g/mol	logS: -3.79538	SlogP: 2.1482	Reactive groups: 0

Topological Properties
Globularity: 0.0978362	Sterimol/B1: 3.66937	Sterimol/B2: 3.84257	Sterimol/B3: 4.84517
Sterimol/B4: 6.67219	Sterimol/L: 16.2185

Surface and Volume Properties
Accessible surface: 609.774	Positive charged surface: 345.032	Negative charged surface: 260.171	Volume: 339.25
Hydrophobic surface: 373.89	Hydrophilic surface: 235.884

Pharmacophoric Properties
Hydrogen bond donors: 3	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.