MMsINC Database Search


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MMsINC code: MMs01347874

Type: Neutral
Formula: C₁₁H₁₆ClN₃S

SMILES:

Clc1cc(NC(=S)N(N)C(C)(C)C)ccc1

InChI:

InChI=1/C11H16ClN3S/c1-11(2,3)15(13)10(16)14-9-6-4-5-8(12)7-9/h4-7H,13H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.859 kcal/mol

Physical Properties
Molecular Weight: 257.789 g/mol	logS: -4.34068	SlogP: 3.011	Reactive groups: 0

Topological Properties
Globularity: 0.143389	Sterimol/B1: 3.88665	Sterimol/B2: 3.96193	Sterimol/B3: 4.28883
Sterimol/B4: 5.21567	Sterimol/L: 12.52

Surface and Volume Properties
Accessible surface: 448.664	Positive charged surface: 224.117	Negative charged surface: 224.547	Volume: 241.5
Hydrophobic surface: 301.531	Hydrophilic surface: 147.133

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.