MMsINC Database Search


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MMsINC code: MMs00134063

Type: Neutral
Formula: C₁₁H₁₁ClN₄OS

SMILES:

Clc1cc(-n2c(nnc2SCC(=O)N)C)ccc1

InChI:

InChI=1/C11H11ClN4OS/c1-7-14-15-11(18-6-10(13)17)16(7)9-4-2-3-8(12)5-9/h2-5H,6H2,1H3,(H2,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8227 kcal/mol

Physical Properties
Molecular Weight: 282.755 g/mol	logS: -4.32953	SlogP: 1.80652	Reactive groups: 0

Topological Properties
Globularity: 0.0817524	Sterimol/B1: 2.475	Sterimol/B2: 3.12818	Sterimol/B3: 4.70605
Sterimol/B4: 7.45525	Sterimol/L: 14.1087

Surface and Volume Properties
Accessible surface: 488.428	Positive charged surface: 242.112	Negative charged surface: 246.316	Volume: 243.375
Hydrophobic surface: 307.037	Hydrophilic surface: 181.391

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