MMsINC Database Search


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MMsINC code: MMs01743183

Type: Neutral
Formula: C₁₂H₁₄ClN₃S

SMILES:

Clc1ccc(N2NC3(NC2=S)CCCC3)cc1

InChI:

InChI=1/C12H14ClN3S/c13-9-3-5-10(6-4-9)16-11(17)14-12(15-16)7-1-2-8-12/h3-6,15H,1-2,7-8H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2058 kcal/mol

Physical Properties
Molecular Weight: 267.784 g/mol	logS: -4.13114	SlogP: 2.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0920471	Sterimol/B1: 3.10748	Sterimol/B2: 3.8291	Sterimol/B3: 4.38943
Sterimol/B4: 5.05178	Sterimol/L: 14.442

Surface and Volume Properties
Accessible surface: 477.35	Positive charged surface: 245.36	Negative charged surface: 231.99	Volume: 241.875
Hydrophobic surface: 378.672	Hydrophilic surface: 98.678

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