MMsINC Database Search


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MMsINC code: MMs02676095

Type: Neutral
Formula: C₇H₇ClFN₃S

SMILES:

Clc1cc(NC(=S)NN)ccc1F

InChI:

InChI=1/C7H7ClFN3S/c8-5-3-4(1-2-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6651 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -3.57845	SlogP: 1.6392	Reactive groups: 0

Topological Properties
Globularity: 0.0423039	Sterimol/B1: 2.19422	Sterimol/B2: 3.10273	Sterimol/B3: 4.01466
Sterimol/B4: 5.48064	Sterimol/L: 11.9511

Surface and Volume Properties
Accessible surface: 382.237	Positive charged surface: 165.477	Negative charged surface: 216.759	Volume: 174
Hydrophobic surface: 209.31	Hydrophilic surface: 172.927

Pharmacophoric Properties
Hydrogen bond donors: 3	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.