MMsINC Database Search


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MMsINC code: MMs03634580

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₃S

SMILES:

Clc1cc2c(nc(cc2C(=O)N2CCN(S(=O)(=O)C)CC2)-c2cccnc2)cc1

InChI:

InChI=1/C20H19ClN4O3S/c1-29(27,28)25-9-7-24(8-10-25)20(26)17-12-19(14-3-2-6-22-13-14)23-18-5-4-15(21)11-16(17)18/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.092 kcal/mol

Physical Properties
Molecular Weight: 430.916 g/mol	logS: -3.91777	SlogP: 2.6676	Reactive groups: 0

Topological Properties
Globularity: 0.111744	Sterimol/B1: 2.33057	Sterimol/B2: 5.37067	Sterimol/B3: 6.02989
Sterimol/B4: 8.85358	Sterimol/L: 16.1703

Surface and Volume Properties
Accessible surface: 647.276	Positive charged surface: 362.697	Negative charged surface: 275.623	Volume: 371.125
Hydrophobic surface: 527.767	Hydrophilic surface: 119.509

Pharmacophoric Properties
Hydrogen bond donors: 0	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.