MMsINC Database Search


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MMsINC code: MMs02801912

Type: Ionized
Formula: C₁₈H₁₅N₂O₃S₂-

SMILES:

S1\C(=C/c2cc(n(c2C)-c2ccc(cc2C)C(=O)[O-])C)\C(=O)NC1=S

InChI:

InChI=1/C18H16N2O3S2/c1-9-6-12(17(22)23)4-5-14(9)20-10(2)7-13(11(20)3)8-15-16(21)19-18(24)25-15/h4-8H,1-3H3,(H,22,23)(H,19,21,24)/p-1/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5655 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -5.52213	SlogP: 2.25486	Reactive groups: 0

Topological Properties
Globularity: 0.0868296	Sterimol/B1: 2.48532	Sterimol/B2: 2.78396	Sterimol/B3: 5.54983
Sterimol/B4: 6.21678	Sterimol/L: 18.0599

Surface and Volume Properties
Accessible surface: 594.049	Positive charged surface: 266.117	Negative charged surface: 327.932	Volume: 331.875
Hydrophobic surface: 304.429	Hydrophilic surface: 289.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02801911
PUBCHEM-ZINC01410503