MMsINC Database Search


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MMsINC code: MMs02756651

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S₂

SMILES:

S1\C(=C\c2sc(cc2)C)\C(=O)N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O3S2/c1-11-7-8-13(23-11)9-14-16(21)19(17(22)24-14)10-15(20)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3586 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -5.10116	SlogP: 3.73152	Reactive groups: 0

Topological Properties
Globularity: 0.0811964	Sterimol/B1: 2.00727	Sterimol/B2: 3.61898	Sterimol/B3: 4.08936
Sterimol/B4: 9.50169	Sterimol/L: 15.4964

Surface and Volume Properties
Accessible surface: 584.855	Positive charged surface: 295.032	Negative charged surface: 289.824	Volume: 313
Hydrophobic surface: 439.853	Hydrophilic surface: 145.002

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.