MMsINC Database Search


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MMsINC code: MMs00699836

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₃

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(CCC(=O)Nc2sccn2)C1=S

InChI:

InChI=1/C17H15N3O3S3/c1-23-12-5-3-2-4-11(12)10-13-15(22)20(17(24)26-13)8-6-14(21)19-16-18-7-9-25-16/h2-5,7,9-10H,6,8H2,1H3,(H,18,19,21)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1345 kcal/mol

Physical Properties
Molecular Weight: 405.523 g/mol	logS: -5.63805	SlogP: 3.3817	Reactive groups: 0

Topological Properties
Globularity: 0.021802	Sterimol/B1: 2.52187	Sterimol/B2: 3.10965	Sterimol/B3: 3.2109
Sterimol/B4: 8.78329	Sterimol/L: 20.1576

Surface and Volume Properties
Accessible surface: 637.904	Positive charged surface: 351.872	Negative charged surface: 286.032	Volume: 345.375
Hydrophobic surface: 429.857	Hydrophilic surface: 208.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.