MMsINC Database Search


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MMsINC code: MMs02791156

Type: Neutral
Formula: C₁₇H₁₃NO₃S₂

SMILES:

S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(CC(OC)=O)C1=S

InChI:

InChI=1/C17H13NO3S2/c1-21-15(19)10-18-16(20)14(23-17(18)22)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-9H,10H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7276 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -6.524	SlogP: 3.214	Reactive groups: 1

Topological Properties
Globularity: 0.0463555	Sterimol/B1: 2.26614	Sterimol/B2: 4.31133	Sterimol/B3: 5.40713
Sterimol/B4: 5.71539	Sterimol/L: 17.5865

Surface and Volume Properties
Accessible surface: 555.748	Positive charged surface: 282.186	Negative charged surface: 264.673	Volume: 302.75
Hydrophobic surface: 384.441	Hydrophilic surface: 171.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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.