MMsINC Database Search


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MMsINC code: MMs01481109

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

S1CC(=O)N(CCNC(=O)COC(=O)c2cc(nc3c2cccc3)C)C1=S

InChI:

InChI=1/C18H17N3O4S2/c1-11-8-13(12-4-2-3-5-14(12)20-11)17(24)25-9-15(22)19-6-7-21-16(23)10-27-18(21)26/h2-5,8H,6-7,9-10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3498 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -5.74496	SlogP: 1.67652	Reactive groups: 0

Topological Properties
Globularity: 0.0212716	Sterimol/B1: 1.969	Sterimol/B2: 3.85193	Sterimol/B3: 5.12513
Sterimol/B4: 8.69888	Sterimol/L: 20.2155

Surface and Volume Properties
Accessible surface: 661.408	Positive charged surface: 359.988	Negative charged surface: 296.377	Volume: 352.375
Hydrophobic surface: 409.417	Hydrophilic surface: 251.991

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.