MMsINC Database Search


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MMsINC code: MMs00595414

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S1CCC(NC(=O)c2cc(NC(=O)C(C)C)ccc2)C1=O

InChI:

InChI=1/C15H18N2O3S/c1-9(2)13(18)16-11-5-3-4-10(8-11)14(19)17-12-6-7-21-15(12)20/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5516 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.8738	SlogP: 2.043	Reactive groups: 0

Topological Properties
Globularity: 0.033752	Sterimol/B1: 3.06591	Sterimol/B2: 4.42888	Sterimol/B3: 4.52209
Sterimol/B4: 5.47354	Sterimol/L: 17.239

Surface and Volume Properties
Accessible surface: 552.567	Positive charged surface: 329.052	Negative charged surface: 223.515	Volume: 284.5
Hydrophobic surface: 358.811	Hydrophilic surface: 193.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.