MMsINC Database Search


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MMsINC code: MMs02049928

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1scc(n1)CCNC(=O)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H20ClN3O2S/c1-2-14-3-9-17(10-4-14)24-20(27)19(26)23-12-11-18-13-28-21(25-18)15-5-7-16(22)8-6-15/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6128 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -7.02055	SlogP: 4.32324	Reactive groups: 0

Topological Properties
Globularity: 0.0163703	Sterimol/B1: 2.01101	Sterimol/B2: 4.54366	Sterimol/B3: 5.35723
Sterimol/B4: 5.81009	Sterimol/L: 23.1444

Surface and Volume Properties
Accessible surface: 717.506	Positive charged surface: 383.281	Negative charged surface: 334.224	Volume: 382.125
Hydrophobic surface: 584.069	Hydrophilic surface: 133.437

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.