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MMsINC code: MMs02046651

Type: Neutral
Formula: C₁₈H₁₅NO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)C)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S

InChI:

InChI=1/C18H15NO4S2/c1-11-7-8-13(23-11)10-15-16(20)19(18(24)25-15)14(17(21)22)9-12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H,21,22)/b15-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2437 kcal/mol

Physical Properties
Molecular Weight: 373.453 g/mol	logS: -6.12812	SlogP: 3.48509	Reactive groups: 0

Topological Properties
Globularity: 0.282604	Sterimol/B1: 2.42397	Sterimol/B2: 4.57048	Sterimol/B3: 6.05933
Sterimol/B4: 6.54966	Sterimol/L: 13.1748

Surface and Volume Properties
Accessible surface: 564.644	Positive charged surface: 280.564	Negative charged surface: 284.08	Volume: 327.25
Hydrophobic surface: 383.459	Hydrophilic surface: 181.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02046652
IFLAB-ZINC04356928