MMsINC Database Search


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MMsINC code: MMs01700430

Type: Neutral
Formula: C₁₆H₂₄ClN₃S

SMILES:

Clc1cc(NC(=S)NC(C)C)c(N2CCCCCC2)cc1

InChI:

InChI=1/C16H24ClN3S/c1-12(2)18-16(21)19-14-11-13(17)7-8-15(14)20-9-5-3-4-6-10-20/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.311 kcal/mol

Physical Properties
Molecular Weight: 325.908 g/mol	logS: -4.91687	SlogP: 4.4152	Reactive groups: 0

Topological Properties
Globularity: 0.111916	Sterimol/B1: 3.07049	Sterimol/B2: 3.48924	Sterimol/B3: 4.14427
Sterimol/B4: 9.81389	Sterimol/L: 13.3014

Surface and Volume Properties
Accessible surface: 566.416	Positive charged surface: 352.068	Negative charged surface: 214.349	Volume: 317.25
Hydrophobic surface: 456.226	Hydrophilic surface: 110.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.