MMsINC Database Search


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MMsINC code: MMs03161009

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)c4cc(C)c(cc4)C)CC3)c2cc1

InChI:

InChI=1/C21H22ClN3O2S/c1-15-3-5-18(13-16(15)2)28(26,27)25-11-9-24(10-12-25)21-7-8-23-20-14-17(22)4-6-19(20)21/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.824 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -5.4397	SlogP: 4.01594	Reactive groups: 0

Topological Properties
Globularity: 0.104668	Sterimol/B1: 3.26696	Sterimol/B2: 3.37655	Sterimol/B3: 4.98301
Sterimol/B4: 7.52018	Sterimol/L: 18.391

Surface and Volume Properties
Accessible surface: 645.411	Positive charged surface: 365.83	Negative charged surface: 275.674	Volume: 379.125
Hydrophobic surface: 557.812	Hydrophilic surface: 87.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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.