MMsINC Database Search


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MMsINC code: MMs01393920

Type: Ionized
Formula: C₁₅H₁₆N₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=S)NCc1ccccc1

InChI:

InChI=1/C15H17N3O2S2/c16-22(19,20)14-8-6-13(7-9-14)11-18-15(21)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5698 kcal/mol

Physical Properties
Molecular Weight: 334.444 g/mol	logS: -4.60777	SlogP: 2.3553	Reactive groups: 1

Topological Properties
Globularity: 0.0784684	Sterimol/B1: 2.51102	Sterimol/B2: 3.63094	Sterimol/B3: 3.73249
Sterimol/B4: 8.23396	Sterimol/L: 17.2961

Surface and Volume Properties
Accessible surface: 594.172	Positive charged surface: 288.004	Negative charged surface: 306.168	Volume: 304
Hydrophobic surface: 387.134	Hydrophilic surface: 207.038

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01393919
ENAMINE-ZINC03357789