MMsINC Database Search


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MMsINC code: MMs01604106

Type: Neutral
Formula: C₂₀H₂₁ClN₄OS

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)NC(C)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H21ClN4OS/c1-13(2)22-18(26)12-27-20-24-23-19(15-6-4-14(3)5-7-15)25(20)17-10-8-16(21)9-11-17/h4-11,13H,12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.202 kcal/mol

Physical Properties
Molecular Weight: 400.934 g/mol	logS: -8.04525	SlogP: 4.51282	Reactive groups: 0

Topological Properties
Globularity: 0.033653	Sterimol/B1: 3.42772	Sterimol/B2: 3.44283	Sterimol/B3: 3.59454
Sterimol/B4: 9.07224	Sterimol/L: 19.7778

Surface and Volume Properties
Accessible surface: 683.339	Positive charged surface: 370.135	Negative charged surface: 313.204	Volume: 374.875
Hydrophobic surface: 536.095	Hydrophilic surface: 147.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.