MMsINC Database Search


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MMsINC code: MMs00387929

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)NCc1ccccc1)C=1NC(=O)C(C)=C(N=1)CC

InChI:

InChI=1/C16H19N3O2S/c1-3-13-11(2)15(21)19-16(18-13)22-10-14(20)17-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4536 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.17979	SlogP: 2.4722	Reactive groups: 0

Topological Properties
Globularity: 0.0433416	Sterimol/B1: 2.55779	Sterimol/B2: 2.82475	Sterimol/B3: 4.6169
Sterimol/B4: 7.3348	Sterimol/L: 17.3941

Surface and Volume Properties
Accessible surface: 596.659	Positive charged surface: 360.953	Negative charged surface: 235.706	Volume: 303.125
Hydrophobic surface: 397.842	Hydrophilic surface: 198.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.