MMsINC Database Search


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MMsINC code: MMs02721653

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1cccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cccnc2)c1C

InChI:

InChI=1/C21H20ClN3O3S/c1-15-8-10-18(11-9-15)29(27,28)25(20-7-3-6-19(22)16(20)2)14-21(26)24-17-5-4-12-23-13-17/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.869 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -5.22927	SlogP: 4.18584	Reactive groups: 0

Topological Properties
Globularity: 0.0884424	Sterimol/B1: 2.81497	Sterimol/B2: 3.77522	Sterimol/B3: 4.65928
Sterimol/B4: 8.90355	Sterimol/L: 18.0487

Surface and Volume Properties
Accessible surface: 650.651	Positive charged surface: 367.981	Negative charged surface: 282.67	Volume: 383.625
Hydrophobic surface: 555.636	Hydrophilic surface: 95.015

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.