MMsINC Database Search


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MMsINC code: MMs03120047

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

s1cc(nc1NC(=O)C(OC(=O)c1n(ccc1)C)C)-c1ccccc1

InChI:

InChI=1/C18H17N3O3S/c1-12(24-17(23)15-9-6-10-21(15)2)16(22)20-18-19-14(11-25-18)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,19,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.768 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.44695	SlogP: 3.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0214028	Sterimol/B1: 2.15225	Sterimol/B2: 2.36349	Sterimol/B3: 4.59564
Sterimol/B4: 6.46178	Sterimol/L: 20.5886

Surface and Volume Properties
Accessible surface: 617.614	Positive charged surface: 343.272	Negative charged surface: 274.342	Volume: 327.25
Hydrophobic surface: 483.481	Hydrophilic surface: 134.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.