MMsINC Database Search


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MMsINC code: MMs02049829

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1sc(CCNC(=O)C(=O)Nc2ccccc2)c(n1)C

InChI:

InChI=1/C20H18ClN3O2S/c1-13-17(27-20(23-13)14-7-9-15(21)10-8-14)11-12-22-18(25)19(26)24-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,22,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4219 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -6.3448	SlogP: 4.06929	Reactive groups: 0

Topological Properties
Globularity: 0.0231427	Sterimol/B1: 2.28125	Sterimol/B2: 2.65572	Sterimol/B3: 4.07311
Sterimol/B4: 7.39476	Sterimol/L: 23.5807

Surface and Volume Properties
Accessible surface: 681.966	Positive charged surface: 351.682	Negative charged surface: 330.283	Volume: 363.25
Hydrophobic surface: 568.477	Hydrophilic surface: 113.489

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.