MMsINC Database Search


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MMsINC code: MMs02776451

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1\C(=C\c2cc(n(c2C)-c2cccnc2)C)\C(=O)N(CC)C1=O

InChI:

InChI=1/C17H17N3O2S/c1-4-19-16(21)15(23-17(19)22)9-13-8-11(2)20(12(13)3)14-6-5-7-18-10-14/h5-10H,4H2,1-3H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2224 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.84161	SlogP: 3.54534	Reactive groups: 0

Topological Properties
Globularity: 0.0383872	Sterimol/B1: 2.34703	Sterimol/B2: 4.12784	Sterimol/B3: 4.41723
Sterimol/B4: 5.03845	Sterimol/L: 18.058

Surface and Volume Properties
Accessible surface: 557.442	Positive charged surface: 328.872	Negative charged surface: 228.57	Volume: 308.625
Hydrophobic surface: 406.503	Hydrophilic surface: 150.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.