MMsINC Database Search


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MMsINC code: MMs01061013

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(CC(=O)Nc1ccccc1C(OCC)=O)c1oc2cccnc2n1

InChI:

InChI=1/C17H15N3O4S/c1-2-23-16(22)11-6-3-4-7-12(11)19-14(21)10-25-17-20-15-13(24-17)8-5-9-18-15/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2956 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -6.79488	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0148972	Sterimol/B1: 2.5692	Sterimol/B2: 2.71681	Sterimol/B3: 3.23509
Sterimol/B4: 9.61508	Sterimol/L: 18.5369

Surface and Volume Properties
Accessible surface: 626.183	Positive charged surface: 385.019	Negative charged surface: 241.164	Volume: 316.875
Hydrophobic surface: 432.592	Hydrophilic surface: 193.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.