MMsINC Database Search


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MMsINC code: MMs02798784

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)C2CC2)c(c1)C

InChI:

InChI=1/C15H15N3O2S/c1-9-7-13(18-15(20)12-3-2-6-21-12)16-8-11(9)17-14(19)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1935 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -2.88608	SlogP: 3.05232	Reactive groups: 0

Topological Properties
Globularity: 0.0157127	Sterimol/B1: 2.1941	Sterimol/B2: 2.64481	Sterimol/B3: 2.9783
Sterimol/B4: 7.32235	Sterimol/L: 17.9204

Surface and Volume Properties
Accessible surface: 549.514	Positive charged surface: 308.89	Negative charged surface: 240.625	Volume: 278.375
Hydrophobic surface: 415.112	Hydrophilic surface: 134.402

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.