MMsINC Database Search


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MMsINC code: MMs03589507

Type: Neutral
Formula: C₂₀H₂₀ClFN₄S

SMILES:

Clc1ccccc1NC(=S)N(Cc1ccccc1F)CCCn1ccnc1

InChI:

InChI=1/C20H20ClFN4S/c21-17-7-2-4-9-19(17)24-20(27)26(12-5-11-25-13-10-23-15-25)14-16-6-1-3-8-18(16)22/h1-4,6-10,13,15H,5,11-12,14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.11 kcal/mol

Physical Properties
Molecular Weight: 402.925 g/mol	logS: -6.06729	SlogP: 5.4977	Reactive groups: 0

Topological Properties
Globularity: 0.114084	Sterimol/B1: 2.44436	Sterimol/B2: 2.60623	Sterimol/B3: 6.19113
Sterimol/B4: 10.8903	Sterimol/L: 15.0974

Surface and Volume Properties
Accessible surface: 643.817	Positive charged surface: 360.272	Negative charged surface: 283.546	Volume: 370
Hydrophobic surface: 541.442	Hydrophilic surface: 102.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.