MMsINC Database Search


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MMsINC code: MMs00157825

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)CSC2CC(=O)N(C2=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H17ClN2O3S/c1-12-3-2-4-15(9-12)22-18(24)10-16(19(22)25)26-11-17(23)21-14-7-5-13(20)6-8-14/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6721 kcal/mol

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -6.09557	SlogP: 3.65222	Reactive groups: 0

Topological Properties
Globularity: 0.0341754	Sterimol/B1: 2.49592	Sterimol/B2: 3.81173	Sterimol/B3: 4.03747
Sterimol/B4: 6.15806	Sterimol/L: 20.9782

Surface and Volume Properties
Accessible surface: 651.332	Positive charged surface: 328.196	Negative charged surface: 323.137	Volume: 342.25
Hydrophobic surface: 514.376	Hydrophilic surface: 136.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.