MMsINC Database Search


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MMsINC code: MMs01526383

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(CC(=O)NC(C)c1ccccc1)C=1NC(=O)C=C(N=1)CCC

InChI:

InChI=1/C17H21N3O2S/c1-3-7-14-10-15(21)20-17(19-14)23-11-16(22)18-12(2)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,18,22)(H,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5703 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -5.00527	SlogP: 2.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0551018	Sterimol/B1: 1.969	Sterimol/B2: 3.27733	Sterimol/B3: 4.04275
Sterimol/B4: 8.57477	Sterimol/L: 16.6813

Surface and Volume Properties
Accessible surface: 620.174	Positive charged surface: 372.641	Negative charged surface: 247.533	Volume: 320.25
Hydrophobic surface: 416.28	Hydrophilic surface: 203.894

Pharmacophoric Properties
Hydrogen bond donors: 2	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.