MMsINC Database Search


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MMsINC code: MMs01061058

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(C(CC)C(=O)Nc1cc(ccc1)C)c1oc2cccnc2n1

InChI:

InChI=1/C17H17N3O2S/c1-3-14(16(21)19-12-7-4-6-11(2)10-12)23-17-20-15-13(22-17)8-5-9-18-15/h4-10,14H,3H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2954 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -7.08884	SlogP: 4.04062	Reactive groups: 0

Topological Properties
Globularity: 0.142237	Sterimol/B1: 2.53422	Sterimol/B2: 2.54951	Sterimol/B3: 5.17124
Sterimol/B4: 11.0601	Sterimol/L: 13.3496

Surface and Volume Properties
Accessible surface: 590.536	Positive charged surface: 359.689	Negative charged surface: 230.848	Volume: 305.5
Hydrophobic surface: 455.9	Hydrophilic surface: 134.636

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.