MMsINC Database Search


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MMsINC code: MMs02626995

Type: Neutral
Formula: C₁₄H₂₀ClN₃S

SMILES:

Clc1ccc(nc1)NC(=S)NC(C)C1CCCCC1

InChI:

InChI=1/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0877 kcal/mol

Physical Properties
Molecular Weight: 297.854 g/mol	logS: -4.93382	SlogP: 3.9902	Reactive groups: 0

Topological Properties
Globularity: 0.051362	Sterimol/B1: 2.14728	Sterimol/B2: 2.81099	Sterimol/B3: 5.08973
Sterimol/B4: 5.23046	Sterimol/L: 17.4608

Surface and Volume Properties
Accessible surface: 522.899	Positive charged surface: 323.999	Negative charged surface: 198.9	Volume: 281.875
Hydrophobic surface: 418.254	Hydrophilic surface: 104.645

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.