MMsINC Database Search


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MMsINC code: MMs00431213

Type: Neutral
Formula: C₁₆H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)CNC(=O)NCCC)cc1

InChI:

InChI=1/C16H24ClN3O3S/c1-2-9-18-16(21)19-12-13-7-10-20(11-8-13)24(22,23)15-5-3-14(17)4-6-15/h3-6,13H,2,7-12H2,1H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.87312 kcal/mol

Physical Properties
Molecular Weight: 373.905 g/mol	logS: -3.20421	SlogP: 2.4499	Reactive groups: 1

Topological Properties
Globularity: 0.0342859	Sterimol/B1: 3.72904	Sterimol/B2: 3.78378	Sterimol/B3: 4.47227
Sterimol/B4: 5.42574	Sterimol/L: 21.0007

Surface and Volume Properties
Accessible surface: 637.041	Positive charged surface: 391.262	Negative charged surface: 245.779	Volume: 339.5
Hydrophobic surface: 495.369	Hydrophilic surface: 141.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.