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MMsINC code: MMs01048217

Type: Neutral
Formula: C₁₇H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)NCc1noc2c1cccc2

InChI:

InChI=1/C17H18N4O4S/c18-26(23,24)13-7-5-12(6-8-13)9-10-19-17(22)20-11-15-14-3-1-2-4-16(14)25-21-15/h1-8H,9-11H2,(H2,18,23,24)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.33224 kcal/mol

Physical Properties
Molecular Weight: 374.421 g/mol	logS: -4.07416	SlogP: 1.78347	Reactive groups: 1

Topological Properties
Globularity: 0.0269115	Sterimol/B1: 2.52989	Sterimol/B2: 3.28346	Sterimol/B3: 3.50122
Sterimol/B4: 6.29243	Sterimol/L: 21.2083

Surface and Volume Properties
Accessible surface: 642.873	Positive charged surface: 354.047	Negative charged surface: 284.357	Volume: 325.375
Hydrophobic surface: 407.948	Hydrophilic surface: 234.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01048218
CHEMDIV-ZINC06859936