MMsINC Database Search


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MMsINC code: MMs01509249

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(CCNC(=O)c2ncccc2)C1=O

InChI:

InChI=1/C19H17N3O3S/c1-13-5-7-14(8-6-13)12-16-18(24)22(19(25)26-16)11-10-21-17(23)15-4-2-3-9-20-15/h2-9,12H,10-11H2,1H3,(H,21,23)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3328 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.29384	SlogP: 2.85632	Reactive groups: 0

Topological Properties
Globularity: 0.0638428	Sterimol/B1: 1.99353	Sterimol/B2: 3.56782	Sterimol/B3: 4.16495
Sterimol/B4: 9.78115	Sterimol/L: 17.4214

Surface and Volume Properties
Accessible surface: 635.457	Positive charged surface: 361.087	Negative charged surface: 274.37	Volume: 337.375
Hydrophobic surface: 467.296	Hydrophilic surface: 168.161

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.