MMsINC Database Search


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MMsINC code: MMs00235848

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2cc(ccc2)C(=O)C)CC1

InChI:

InChI=1/C20H20ClN3O3S/c1-13(25)15-3-2-4-17(11-15)28(26,27)24-9-7-14(8-10-24)20-22-18-6-5-16(21)12-19(18)23-20/h2-6,11-12,14H,7-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9542 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -4.85283	SlogP: 3.9872	Reactive groups: 0

Topological Properties
Globularity: 0.140959	Sterimol/B1: 2.07142	Sterimol/B2: 3.28818	Sterimol/B3: 5.52497
Sterimol/B4: 9.32735	Sterimol/L: 16.5884

Surface and Volume Properties
Accessible surface: 644.796	Positive charged surface: 336.234	Negative charged surface: 308.562	Volume: 365.375
Hydrophobic surface: 510.833	Hydrophilic surface: 133.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.