MMsINC Database Search


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MMsINC code: MMs03958620

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1sc(cc1)\C=C\1/NC(=O)N(CC(=O)Nc2ccccc2CC)C/1=O

InChI:

InChI=1/C18H16ClN3O3S/c1-2-11-5-3-4-6-13(11)20-16(23)10-22-17(24)14(21-18(22)25)9-12-7-8-15(19)26-12/h3-9H,2,10H2,1H3,(H,20,23)(H,21,25)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.15 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -5.8981	SlogP: 3.49527	Reactive groups: 0

Topological Properties
Globularity: 0.0954501	Sterimol/B1: 2.02455	Sterimol/B2: 4.46314	Sterimol/B3: 5.68966
Sterimol/B4: 6.76194	Sterimol/L: 16.4175

Surface and Volume Properties
Accessible surface: 622.1	Positive charged surface: 313.145	Negative charged surface: 308.955	Volume: 336.625
Hydrophobic surface: 478.857	Hydrophilic surface: 143.243

Pharmacophoric Properties
Hydrogen bond donors: 2	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.