MMsINC Database Search


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MMsINC code: MMs01977520

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(C(C(OC)=O)C)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C

InChI:

InChI=1/C15H15N3O3S/c1-8(14(20)21-3)22-15-17-11-9-6-4-5-7-10(9)16-12(11)13(19)18(15)2/h4-8,16H,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8994 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.3115	SlogP: 2.5357	Reactive groups: 0

Topological Properties
Globularity: 0.035304	Sterimol/B1: 2.33321	Sterimol/B2: 4.05227	Sterimol/B3: 4.77548
Sterimol/B4: 7.02699	Sterimol/L: 15.2896

Surface and Volume Properties
Accessible surface: 541.048	Positive charged surface: 350.572	Negative charged surface: 184.795	Volume: 281.75
Hydrophobic surface: 386.237	Hydrophilic surface: 154.811

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.