MMsINC Database Search


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MMsINC code: MMs02680973

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

s1c2nc3c(cc(OCC)cc3)cc2c(N)c1C(OCC)=O

InChI:

InChI=1/C16H16N2O3S/c1-3-20-10-5-6-12-9(7-10)8-11-13(17)14(16(19)21-4-2)22-15(11)18-12/h5-8H,3-4,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1534 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -5.19868	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.00637335	Sterimol/B1: 2.37531	Sterimol/B2: 2.37684	Sterimol/B3: 3.90391
Sterimol/B4: 4.97553	Sterimol/L: 20.2386

Surface and Volume Properties
Accessible surface: 562.905	Positive charged surface: 345.214	Negative charged surface: 206.592	Volume: 292.125
Hydrophobic surface: 402.194	Hydrophilic surface: 160.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.