MMsINC Database Search


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MMsINC code: MMs01373164

Type: Neutral
Formula: C₁₄H₁₃ClFN₃S

SMILES:

Clc1cc(NC(=S)NCCc2ncccc2)ccc1F

InChI:

InChI=1/C14H13ClFN3S/c15-12-9-11(4-5-13(12)16)19-14(20)18-8-6-10-3-1-2-7-17-10/h1-5,7,9H,6,8H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6198 kcal/mol

Physical Properties
Molecular Weight: 309.796 g/mol	logS: -4.39825	SlogP: 3.40317	Reactive groups: 0

Topological Properties
Globularity: 0.0290306	Sterimol/B1: 2.39964	Sterimol/B2: 3.3169	Sterimol/B3: 4.11715
Sterimol/B4: 4.51622	Sterimol/L: 17.47

Surface and Volume Properties
Accessible surface: 538.079	Positive charged surface: 284.263	Negative charged surface: 253.816	Volume: 269.375
Hydrophobic surface: 440.382	Hydrophilic surface: 97.697

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.