MMsINC Database Search


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MMsINC code: MMs00370237

Type: Neutral
Formula: C₁₇H₂₁ClN₄O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCN(CC2)c2nc(nc(c2)C)C)cc1

InChI:

InChI=1/C17H21ClN4O2S/c1-12-11-17(20-13(2)19-12)22-9-7-15(8-10-22)21-25(23,24)16-5-3-14(18)4-6-16/h3-6,11,15,21H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5967 kcal/mol

Physical Properties
Molecular Weight: 380.9 g/mol	logS: -3.75108	SlogP: 2.69414	Reactive groups: 0

Topological Properties
Globularity: 0.085201	Sterimol/B1: 2.58504	Sterimol/B2: 3.28106	Sterimol/B3: 4.75792
Sterimol/B4: 7.93209	Sterimol/L: 15.1723

Surface and Volume Properties
Accessible surface: 618.297	Positive charged surface: 357.175	Negative charged surface: 261.121	Volume: 337.25
Hydrophobic surface: 499.278	Hydrophilic surface: 119.019

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.