MMsINC Database Search


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MMsINC code: MMs00497093

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

s1c2nc(cc(c2c(-n2cccc2)c1C(OC)=O)COC)C

InChI:

InChI=1/C16H16N2O3S/c1-10-8-11(9-20-2)12-13(18-6-4-5-7-18)14(16(19)21-3)22-15(12)17-10/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9274 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.517	SlogP: 3.59482	Reactive groups: 0

Topological Properties
Globularity: 0.0518287	Sterimol/B1: 2.42755	Sterimol/B2: 3.34273	Sterimol/B3: 3.47005
Sterimol/B4: 8.83785	Sterimol/L: 13.977

Surface and Volume Properties
Accessible surface: 534.911	Positive charged surface: 361.917	Negative charged surface: 168.787	Volume: 291.625
Hydrophobic surface: 470.035	Hydrophilic surface: 64.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.