MMsINC Database Search


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MMsINC code: MMs00688436

Type: Neutral
Formula: C₁₇H₁₃NO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)NC1=S

InChI:

InChI=1/C17H13NO4S2/c1-2-21-16(20)11-5-3-10(4-6-11)13-8-7-12(22-13)9-14-15(19)18-17(23)24-14/h3-9H,2H2,1H3,(H,18,19,23)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9084 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -7.19963	SlogP: 3.6121	Reactive groups: 0

Topological Properties
Globularity: 0.00512795	Sterimol/B1: 2.41041	Sterimol/B2: 2.56924	Sterimol/B3: 5.22509
Sterimol/B4: 6.10011	Sterimol/L: 19.6384

Surface and Volume Properties
Accessible surface: 602.769	Positive charged surface: 304.294	Negative charged surface: 298.475	Volume: 314.125
Hydrophobic surface: 358.123	Hydrophilic surface: 244.646

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

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Ions/Tautomers related molecules: no related molecules available.