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OTAVA-ZINC05374838

MMsINC code: MMs02594837

Type: Ionized
Formula: C₁₈H₁₉N₂O₄S₂-

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(C(CC)C)C(=O)[O-])C1=S

InChI:

InChI=1/C18H20N2O4S2/c1-3-11(2)15(17(23)24)19-14(21)10-20-16(22)13(26-18(20)25)9-12-7-5-4-6-8-12/h4-9,11,15H,3,10H2,1-2H3,(H,19,21)(H,23,24)/p-1/b13-9-/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8502 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -5.91278	SlogP: 1.1686	Reactive groups: 0

Topological Properties
Globularity: 0.062249	Sterimol/B1: 2.31975	Sterimol/B2: 4.0156	Sterimol/B3: 4.98743
Sterimol/B4: 7.64212	Sterimol/L: 17.8905

Surface and Volume Properties
Accessible surface: 636.162	Positive charged surface: 319.742	Negative charged surface: 316.42	Volume: 354.375
Hydrophobic surface: 359.655	Hydrophilic surface: 276.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02594836
OTAVA-ZINC05374838