MMsINC Database Search


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MMsINC code: MMs02653276

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H17N3O2S/c21-16(19-10-13-5-4-8-18-9-13)15-11-23-12-20(15)17(22)14-6-2-1-3-7-14/h1-9,15H,10-12H2,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.05 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.95357	SlogP: 2.1795	Reactive groups: 0

Topological Properties
Globularity: 0.0587984	Sterimol/B1: 2.87251	Sterimol/B2: 3.38779	Sterimol/B3: 3.55135
Sterimol/B4: 7.3314	Sterimol/L: 17.6907

Surface and Volume Properties
Accessible surface: 574.276	Positive charged surface: 358.599	Negative charged surface: 215.678	Volume: 306
Hydrophobic surface: 445.262	Hydrophilic surface: 129.014

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.