MMsINC Database Search


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MMsINC code: MMs01372705

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1sc2CCCc2c1

InChI:

InChI=1/C15H13ClN2O3S/c16-10-4-5-13(17-7-10)18-14(19)8-21-15(20)12-6-9-2-1-3-11(9)22-12/h4-7H,1-3,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8613 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -3.93071	SlogP: 3.08064	Reactive groups: 0

Topological Properties
Globularity: 0.00798585	Sterimol/B1: 2.7821	Sterimol/B2: 2.78896	Sterimol/B3: 4.53359
Sterimol/B4: 4.54247	Sterimol/L: 19.3582

Surface and Volume Properties
Accessible surface: 572.115	Positive charged surface: 332.923	Negative charged surface: 239.192	Volume: 286.125
Hydrophobic surface: 468.631	Hydrophilic surface: 103.484

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.