MMsINC Database Search


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MMsINC code: MMs00657158

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

s1c(ccc1C)C(=O)CC1(O)c2c(N(CC(=O)N)C1=O)cccc2

InChI:

InChI=1/C17H16N2O4S/c1-10-6-7-14(24-10)13(20)8-17(23)11-4-2-3-5-12(11)19(16(17)22)9-15(18)21/h2-7,23H,8-9H2,1H3,(H2,18,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3135 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.78063	SlogP: 1.66052	Reactive groups: 0

Topological Properties
Globularity: 0.0781464	Sterimol/B1: 2.39506	Sterimol/B2: 5.34127	Sterimol/B3: 5.4089
Sterimol/B4: 5.64519	Sterimol/L: 15.8122

Surface and Volume Properties
Accessible surface: 566.117	Positive charged surface: 313.912	Negative charged surface: 252.206	Volume: 306.5
Hydrophobic surface: 387.178	Hydrophilic surface: 178.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.