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MMsINC code: MMs01699407

Type: Neutral
Formula: C₁₃H₁₇ClN₄O₃S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)C(NC(=O)N)CCSC

InChI:

InChI=1/C13H17ClN4O3S/c1-22-6-5-10(16-13(15)21)12(20)18-17-11(19)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6H2,1H3,(H,17,19)(H,18,20)(H3,15,16,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2569 kcal/mol

Physical Properties
Molecular Weight: 344.823 g/mol	logS: -3.86322	SlogP: 0.891	Reactive groups: 0

Topological Properties
Globularity: 0.0326347	Sterimol/B1: 2.06892	Sterimol/B2: 2.82399	Sterimol/B3: 3.87614
Sterimol/B4: 7.83794	Sterimol/L: 17.6885

Surface and Volume Properties
Accessible surface: 592.886	Positive charged surface: 313.173	Negative charged surface: 279.713	Volume: 298.5
Hydrophobic surface: 355.255	Hydrophilic surface: 237.631

Pharmacophoric Properties
Hydrogen bond donors: 4	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.