MMsINC Database Search


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MMsINC code: MMs01261127

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1sc2CCCCc2c1

InChI:

InChI=1/C16H15ClN2O3S/c17-11-5-6-14(18-8-11)19-15(20)9-22-16(21)13-7-10-3-1-2-4-12(10)23-13/h5-8H,1-4,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3022 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -4.44593	SlogP: 3.47074	Reactive groups: 0

Topological Properties
Globularity: 0.00943397	Sterimol/B1: 2.88702	Sterimol/B2: 3.04513	Sterimol/B3: 4.55845
Sterimol/B4: 4.66601	Sterimol/L: 19.7564

Surface and Volume Properties
Accessible surface: 592.055	Positive charged surface: 351.053	Negative charged surface: 241.003	Volume: 304.5
Hydrophobic surface: 488.571	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.