MMsINC Database Search


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MMsINC code: MMs00516817

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S₂

SMILES:

Clc1ccc(NC(=O)CC2N(Cc3sccc3)C(=S)N(CC)C2=O)cc1

InChI:

InChI=1/C18H18ClN3O2S2/c1-2-21-17(24)15(22(18(21)25)11-14-4-3-9-26-14)10-16(23)20-13-7-5-12(19)6-8-13/h3-9,15H,2,10-11H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5251 kcal/mol

Physical Properties
Molecular Weight: 407.946 g/mol	logS: -5.91482	SlogP: 4.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0874392	Sterimol/B1: 2.4867	Sterimol/B2: 3.55024	Sterimol/B3: 3.7542
Sterimol/B4: 9.97025	Sterimol/L: 18.2827

Surface and Volume Properties
Accessible surface: 640.857	Positive charged surface: 315.137	Negative charged surface: 325.72	Volume: 361.625
Hydrophobic surface: 506.34	Hydrophilic surface: 134.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.