MMsINC Database Search


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MMsINC code: MMs01663873

Type: Neutral
Formula: C₁₇H₁₄N₄O₄S

SMILES:

s1cc(nc1NC(=O)COC(=O)c1nccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H14N4O4S/c1-24-12-4-2-11(3-5-12)14-10-26-17(20-14)21-15(22)9-25-16(23)13-8-18-6-7-19-13/h2-8,10H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.1 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -3.31661	SlogP: 2.4042	Reactive groups: 0

Topological Properties
Globularity: 0.00217377	Sterimol/B1: 2.37534	Sterimol/B2: 2.37702	Sterimol/B3: 4.14804
Sterimol/B4: 4.29176	Sterimol/L: 22.9921

Surface and Volume Properties
Accessible surface: 635.022	Positive charged surface: 420.161	Negative charged surface: 214.861	Volume: 325.75
Hydrophobic surface: 474.649	Hydrophilic surface: 160.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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.