MMsINC Database Search


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MMsINC code: MMs01266285

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

s1c2CCCCc2c2c1ncnc2OCC(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H17N3O4S/c23-16(22-11-5-6-13-14(7-11)26-10-25-13)8-24-18-17-12-3-1-2-4-15(12)27-19(17)21-9-20-18/h5-7,9H,1-4,8,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2741 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -5.95465	SlogP: 3.31624	Reactive groups: 0

Topological Properties
Globularity: 0.0208829	Sterimol/B1: 2.15993	Sterimol/B2: 3.93016	Sterimol/B3: 4.68215
Sterimol/B4: 7.15769	Sterimol/L: 18.4096

Surface and Volume Properties
Accessible surface: 619.138	Positive charged surface: 429.853	Negative charged surface: 183.98	Volume: 338
Hydrophobic surface: 449.975	Hydrophilic surface: 169.163

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.