MMsINC Database Search


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MMsINC code: MMs03412809

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1cc2c([nH]c(C(OCC)=O)c2Sc2ccccc2N)cc1

InChI:

InChI=1/C17H15ClN2O2S/c1-2-22-17(21)15-16(23-14-6-4-3-5-12(14)19)11-9-10(18)7-8-13(11)20-15/h3-9,20H,2,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5323 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -5.83707	SlogP: 4.7314	Reactive groups: 0

Topological Properties
Globularity: 0.169545	Sterimol/B1: 4.21937	Sterimol/B2: 4.22126	Sterimol/B3: 4.69013
Sterimol/B4: 8.07596	Sterimol/L: 13.5602

Surface and Volume Properties
Accessible surface: 576.73	Positive charged surface: 313.907	Negative charged surface: 259.83	Volume: 308.75
Hydrophobic surface: 448.197	Hydrophilic surface: 128.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.