MMsINC Database Search


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MMsINC code: MMs02807540

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)n1c2cc(OCC)c(OCC)cc2nc1SC

InChI:

InChI=1/C19H19ClN2O3S/c1-4-24-16-10-14-15(11-17(16)25-5-2)22(19(21-14)26-3)18(23)12-6-8-13(20)9-7-12/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9346 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -6.96641	SlogP: 4.8975	Reactive groups: 0

Topological Properties
Globularity: 0.113838	Sterimol/B1: 4.01402	Sterimol/B2: 5.14575	Sterimol/B3: 6.3708
Sterimol/B4: 7.75245	Sterimol/L: 15.972

Surface and Volume Properties
Accessible surface: 666.687	Positive charged surface: 365.594	Negative charged surface: 301.092	Volume: 352.375
Hydrophobic surface: 526.46	Hydrophilic surface: 140.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.