MMsINC Database Search


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MMsINC code: MMs02576017

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CSC(C(=O)Nc2ccc(cc2C)C)C)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-12-4-9-17(13(2)10-12)22-19(24)14(3)25-11-18(23)21-16-7-5-15(20)6-8-16/h4-10,14H,11H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.639 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.27117	SlogP: 4.65574	Reactive groups: 0

Topological Properties
Globularity: 0.0132404	Sterimol/B1: 2.53792	Sterimol/B2: 3.13199	Sterimol/B3: 3.38379
Sterimol/B4: 6.36944	Sterimol/L: 21.9069

Surface and Volume Properties
Accessible surface: 663.417	Positive charged surface: 352.075	Negative charged surface: 311.342	Volume: 350.625
Hydrophobic surface: 542.179	Hydrophilic surface: 121.238

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.