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MMsINC code: MMs02139655

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1NC(=O)NC1CCSC1

InChI:

InChI=1/C15H16ClN3O2S/c1-9-13(18-15(20)17-10-6-7-22-8-10)14(19-21-9)11-4-2-3-5-12(11)16/h2-5,10H,6-8H2,1H3,(H2,17,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3792 kcal/mol

Physical Properties
Molecular Weight: 337.831 g/mol	logS: -4.85989	SlogP: 3.93042	Reactive groups: 0

Topological Properties
Globularity: 0.125386	Sterimol/B1: 1.969	Sterimol/B2: 3.44858	Sterimol/B3: 4.01703
Sterimol/B4: 9.7149	Sterimol/L: 13.4335

Surface and Volume Properties
Accessible surface: 540.441	Positive charged surface: 304.094	Negative charged surface: 236.347	Volume: 294.5
Hydrophobic surface: 436.219	Hydrophilic surface: 104.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.