MMsINC Database Search


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MMsINC code: MMs01029823

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1c2c(SCC1=O)nc(cc2C)C

InChI:

InChI=1/C19H20ClN3O2S/c1-12-9-13(2)22-19-18(12)23(17(25)11-26-19)10-16(24)21-8-7-14-3-5-15(20)6-4-14/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.578 kcal/mol

Physical Properties
Molecular Weight: 389.907 g/mol	logS: -4.91443	SlogP: 3.14941	Reactive groups: 0

Topological Properties
Globularity: 0.107672	Sterimol/B1: 2.04052	Sterimol/B2: 5.20819	Sterimol/B3: 5.2782
Sterimol/B4: 7.27296	Sterimol/L: 18.5075

Surface and Volume Properties
Accessible surface: 650.923	Positive charged surface: 360.9	Negative charged surface: 290.023	Volume: 352.875
Hydrophobic surface: 526.058	Hydrophilic surface: 124.865

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.