MMsINC Database Search


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MMsINC code: MMs02750360

Type: Neutral
Formula: C₁₉H₂₅ClN₄O₂S

SMILES:

Clc1cc(N2CCN(CC2)c2ccncc2S(=O)(=O)N(CC)CC)ccc1

InChI:

InChI=1/C19H25ClN4O2S/c1-3-24(4-2)27(25,26)19-15-21-9-8-18(19)23-12-10-22(11-13-23)17-7-5-6-16(20)14-17/h5-9,14-15H,3-4,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.359 kcal/mol

Physical Properties
Molecular Weight: 408.954 g/mol	logS: -3.22701	SlogP: 3.0921	Reactive groups: 0

Topological Properties
Globularity: 0.170687	Sterimol/B1: 2.09925	Sterimol/B2: 4.05776	Sterimol/B3: 6.2707
Sterimol/B4: 7.31824	Sterimol/L: 15.0637

Surface and Volume Properties
Accessible surface: 602.356	Positive charged surface: 366.142	Negative charged surface: 236.214	Volume: 373.25
Hydrophobic surface: 482.748	Hydrophilic surface: 119.608

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.