MMsINC Database Search


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MMsINC code: MMs02133749

Type: Neutral
Formula: C₁₇H₁₄ClNO₃S

SMILES:

Clc1cc2c(SC\C(=C/c3cc(n(c3)C)C(OC)=O)\C2=O)cc1

InChI:

InChI=1/C17H14ClNO3S/c1-19-8-10(6-14(19)17(21)22-2)5-11-9-23-15-4-3-12(18)7-13(15)16(11)20/h3-8H,9H2,1-2H3/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2748 kcal/mol

Physical Properties
Molecular Weight: 347.822 g/mol	logS: -4.74951	SlogP: 4.1963	Reactive groups: 1

Topological Properties
Globularity: 0.0221568	Sterimol/B1: 2.86843	Sterimol/B2: 3.43098	Sterimol/B3: 3.66744
Sterimol/B4: 6.13415	Sterimol/L: 18.0744

Surface and Volume Properties
Accessible surface: 567.189	Positive charged surface: 303.457	Negative charged surface: 263.732	Volume: 303.625
Hydrophobic surface: 426.598	Hydrophilic surface: 140.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.