MMsINC Database Search


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MMsINC code: MMs01619860

Type: Neutral
Formula: C₁₃H₁₅ClN₃OPS

SMILES:

Clc1ccc(nc1)NP(=O)(C)c1sc2CCCCc2n1

InChI:

InChI=1/C13H15ClN3OPS/c1-19(18,17-12-7-6-9(14)8-15-12)13-16-10-4-2-3-5-11(10)20-13/h6-8H,2-5H2,1H3,(H,15,17,18)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9004 kcal/mol

Physical Properties
Molecular Weight: 327.776 g/mol	logS: -2.63433	SlogP: 2.64534	Reactive groups: 0

Topological Properties
Globularity: 0.0355702	Sterimol/B1: 2.37182	Sterimol/B2: 2.43844	Sterimol/B3: 4.46903
Sterimol/B4: 5.95531	Sterimol/L: 17.6323

Surface and Volume Properties
Accessible surface: 539.946	Positive charged surface: 317.239	Negative charged surface: 222.706	Volume: 282.5
Hydrophobic surface: 461.796	Hydrophilic surface: 78.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.