MMsINC Database Search


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MMsINC code: MMs01272867

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1c2CCCCc2sc1NC(=O)C

InChI:

InChI=1/C18H18ClN3O4S/c1-10(23)21-17-16(12-4-2-3-5-13(12)27-17)18(25)26-9-15(24)22-14-7-6-11(19)8-20-14/h6-8H,2-5,9H2,1H3,(H,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7298 kcal/mol

Physical Properties
Molecular Weight: 407.878 g/mol	logS: -4.81372	SlogP: 3.42914	Reactive groups: 0

Topological Properties
Globularity: 0.0849907	Sterimol/B1: 2.19262	Sterimol/B2: 4.13479	Sterimol/B3: 4.52887
Sterimol/B4: 10.8848	Sterimol/L: 17.9175

Surface and Volume Properties
Accessible surface: 666.536	Positive charged surface: 398.437	Negative charged surface: 268.099	Volume: 350.75
Hydrophobic surface: 528.599	Hydrophilic surface: 137.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.