MMsINC Database Search


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MMsINC code: MMs01803104

Type: Neutral
Formula: C₂₂H₂₀ClN₅O₂S

SMILES:

Clc1cc(cc(C)c1NC(=O)CSc1nnc(n1Cc1occc1)-c1ccncc1)C

InChI:

InChI=1/C22H20ClN5O2S/c1-14-10-15(2)20(18(23)11-14)25-19(29)13-31-22-27-26-21(16-5-7-24-8-6-16)28(22)12-17-4-3-9-30-17/h3-11H,12-13H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.617 kcal/mol

Physical Properties
Molecular Weight: 453.954 g/mol	logS: -7.81263	SlogP: 5.24884	Reactive groups: 0

Topological Properties
Globularity: 0.0497481	Sterimol/B1: 3.8472	Sterimol/B2: 4.85716	Sterimol/B3: 5.22466
Sterimol/B4: 5.88464	Sterimol/L: 20.7592

Surface and Volume Properties
Accessible surface: 711.605	Positive charged surface: 403.726	Negative charged surface: 307.878	Volume: 403.875
Hydrophobic surface: 591.254	Hydrophilic surface: 120.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.