MMsINC Database Search


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MMsINC code: MMs01385837

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSC2=Nc3c(cccc3)C(=O)N2CCC)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6353 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.55347	SlogP: 4.87362	Reactive groups: 0

Topological Properties
Globularity: 0.033377	Sterimol/B1: 1.969	Sterimol/B2: 2.55374	Sterimol/B3: 4.72708
Sterimol/B4: 11.0117	Sterimol/L: 17.4946

Surface and Volume Properties
Accessible surface: 666.29	Positive charged surface: 373.257	Negative charged surface: 293.033	Volume: 367.125
Hydrophobic surface: 551.692	Hydrophilic surface: 114.598

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.