MMsINC Database Search


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MMsINC code: MMs00871848

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1ccc(N2C(=O)c3c4CCCCc4sc3N(CC(=O)N)C2=O)cc1

InChI:

InChI=1/C18H16ClN3O3S/c19-10-5-7-11(8-6-10)22-16(24)15-12-3-1-2-4-13(12)26-17(15)21(18(22)25)9-14(20)23/h5-8H,1-4,9H2,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8604 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -5.61645	SlogP: 3.35234	Reactive groups: 0

Topological Properties
Globularity: 0.0898715	Sterimol/B1: 2.44696	Sterimol/B2: 3.67856	Sterimol/B3: 4.90774
Sterimol/B4: 8.6909	Sterimol/L: 16.2101

Surface and Volume Properties
Accessible surface: 594.837	Positive charged surface: 337.133	Negative charged surface: 257.704	Volume: 329
Hydrophobic surface: 443.199	Hydrophilic surface: 151.638

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.