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MMsINC code: MMs01654434

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2noc(c2)C)C1=O

InChI:

InChI=1/C17H15N3O4S/c1-11-9-13(19-24-11)15(21)18-7-8-20-16(22)14(25-17(20)23)10-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0309 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.0378	SlogP: 2.44932	Reactive groups: 0

Topological Properties
Globularity: 0.021669	Sterimol/B1: 3.01667	Sterimol/B2: 3.56862	Sterimol/B3: 3.58342
Sterimol/B4: 5.21	Sterimol/L: 21.2896

Surface and Volume Properties
Accessible surface: 610.083	Positive charged surface: 310.011	Negative charged surface: 300.072	Volume: 313.125
Hydrophobic surface: 420.332	Hydrophilic surface: 189.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.