MMsINC Database Search


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MMsINC code: MMs02696672

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S₂

SMILES:

s1c2cc(O)ccc2nc1NC(=S)NC(=O)C(C)(C)C

InChI:

InChI=1/C13H15N3O2S2/c1-13(2,3)10(18)15-11(19)16-12-14-8-5-4-7(17)6-9(8)20-12/h4-6,17H,1-3H3,(H2,14,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4042 kcal/mol

Physical Properties
Molecular Weight: 309.414 g/mol	logS: -4.58803	SlogP: 2.861	Reactive groups: 0

Topological Properties
Globularity: 0.0292285	Sterimol/B1: 2.39193	Sterimol/B2: 3.61806	Sterimol/B3: 3.63001
Sterimol/B4: 5.91684	Sterimol/L: 17.0572

Surface and Volume Properties
Accessible surface: 531.146	Positive charged surface: 298.634	Negative charged surface: 232.512	Volume: 271.75
Hydrophobic surface: 306.622	Hydrophilic surface: 224.524

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.