MMsINC Database Search


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

MMsINC code: MMs02592602

Type: Ionized
Formula: C₁₉H₁₄NO₃S₂-

SMILES:

S1\C(=C/c2ccccc2C)\C(=O)N(c2cc(ccc2C)C(=O)[O-])C1=S

InChI:

InChI=1/C19H15NO3S2/c1-11-5-3-4-6-13(11)10-16-17(21)20(19(24)25-16)15-9-14(18(22)23)8-7-12(15)2/h3-10H,1-2H3,(H,22,23)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2911 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -6.92605	SlogP: 3.07274	Reactive groups: 0

Topological Properties
Globularity: 0.0616371	Sterimol/B1: 2.46335	Sterimol/B2: 3.18917	Sterimol/B3: 6.7166
Sterimol/B4: 6.98023	Sterimol/L: 17.2526

Surface and Volume Properties
Accessible surface: 595.827	Positive charged surface: 263.434	Negative charged surface: 332.393	Volume: 332.125
Hydrophobic surface: 386.283	Hydrophilic surface: 209.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02592601
OTAVA-ZINC05371140