MMsINC Database Search


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MMsINC code: MMs02696658

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1O)NC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H15N3O2S/c1-9-6-10(2)8-11(7-9)14(20)18-15(21)17-13-12(19)4-3-5-16-13/h3-8,19H,1-2H3,(H2,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.43 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.45737	SlogP: 2.53084	Reactive groups: 0

Topological Properties
Globularity: 0.00556904	Sterimol/B1: 2.02131	Sterimol/B2: 2.39571	Sterimol/B3: 2.50486
Sterimol/B4: 7.20682	Sterimol/L: 16.9105

Surface and Volume Properties
Accessible surface: 541.545	Positive charged surface: 325.487	Negative charged surface: 216.058	Volume: 277.5
Hydrophobic surface: 380.335	Hydrophilic surface: 161.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.