MMsINC Database Search


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MMsINC code: MMs01546600

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NC(CC)C)cccc3)ccc1

InChI:

InChI=1/C20H20ClN3O2S/c1-3-13(2)22-18(25)12-27-20-23-17-10-5-4-9-16(17)19(26)24(20)15-8-6-7-14(21)11-15/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0242 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.72021	SlogP: 4.6358	Reactive groups: 0

Topological Properties
Globularity: 0.079113	Sterimol/B1: 2.22128	Sterimol/B2: 6.10422	Sterimol/B3: 6.19533
Sterimol/B4: 8.00552	Sterimol/L: 15.7631

Surface and Volume Properties
Accessible surface: 677.472	Positive charged surface: 377.62	Negative charged surface: 299.852	Volume: 367.875
Hydrophobic surface: 538.805	Hydrophilic surface: 138.667

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.