MMsINC Database Search


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MMsINC code: MMs01977517

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

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

InChI:

InChI=1/C16H17N3O3S/c1-4-22-15(21)9(2)23-16-18-12-10-7-5-6-8-11(10)17-13(12)14(20)19(16)3/h5-9,17H,4H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.753 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.63871	SlogP: 2.9258	Reactive groups: 0

Topological Properties
Globularity: 0.0363619	Sterimol/B1: 2.49975	Sterimol/B2: 4.12112	Sterimol/B3: 4.5557
Sterimol/B4: 8.10999	Sterimol/L: 16.5164

Surface and Volume Properties
Accessible surface: 572.819	Positive charged surface: 361.752	Negative charged surface: 205.771	Volume: 302.625
Hydrophobic surface: 399.782	Hydrophilic surface: 173.037

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.