MMsINC Database Search


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

OTAVA-ZINC01232282

MMsINC code: MMs02559530

Type: Ionized
Formula: C₂₀H₁₅N₂O₄S₂-

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)Nc2ccccc2C(=O)[O-])C1=S

InChI:

InChI=1/C20H16N2O4S2/c23-17(21-15-9-5-4-8-14(15)19(25)26)10-11-22-18(24)16(28-20(22)27)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,23)(H,25,26)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0045 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -6.34615	SlogP: 2.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0256263	Sterimol/B1: 3.48856	Sterimol/B2: 4.40817	Sterimol/B3: 5.09634
Sterimol/B4: 5.60274	Sterimol/L: 20.8112

Surface and Volume Properties
Accessible surface: 661.268	Positive charged surface: 302.819	Negative charged surface: 358.449	Volume: 361.75
Hydrophobic surface: 415.166	Hydrophilic surface: 246.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02559529
OTAVA-ZINC01232282