MMsINC Database Search


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MMsINC code: MMs01831290

Type: Neutral
Formula: C₁₄H₂₀ClN₃S

SMILES:

Clc1ccc(N2NC(NC2=S)(CCCC)CC)cc1

InChI:

InChI=1/C14H20ClN3S/c1-3-5-10-14(4-2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.621 kcal/mol

Physical Properties
Molecular Weight: 297.854 g/mol	logS: -5.26362	SlogP: 3.8356	Reactive groups: 0

Topological Properties
Globularity: 0.143558	Sterimol/B1: 2.01443	Sterimol/B2: 2.97679	Sterimol/B3: 5.52624
Sterimol/B4: 9.22964	Sterimol/L: 13.943

Surface and Volume Properties
Accessible surface: 533.477	Positive charged surface: 290.55	Negative charged surface: 242.927	Volume: 287
Hydrophobic surface: 404.044	Hydrophilic surface: 129.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.