MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00972091

Type: Neutral
Formula: C₁₉H₁₅NO₃S₂

SMILES:

s1c-2c(cc1C(=O)NCCc1ccsc1)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C19H15NO3S2/c1-11-2-3-15-13(8-11)17-14(19(22)23-15)9-16(25-17)18(21)20-6-4-12-5-7-24-10-12/h2-3,5,7-10H,4,6H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9806 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -6.5702	SlogP: 4.29009	Reactive groups: 0

Topological Properties
Globularity: 0.0224193	Sterimol/B1: 1.98713	Sterimol/B2: 3.25312	Sterimol/B3: 3.97119
Sterimol/B4: 8.86528	Sterimol/L: 19.2955

Surface and Volume Properties
Accessible surface: 613.376	Positive charged surface: 294.965	Negative charged surface: 318.411	Volume: 327.375
Hydrophobic surface: 504.528	Hydrophilic surface: 108.848

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.