MMsINC Database Search


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MMsINC code: MMs00907921

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄S

SMILES:

Clc1cccc(C)c1NC(=O)c1oc2c(cc(S(=O)(=O)N(CC)CC)cc2)c1C

InChI:

InChI=1/C21H23ClN2O4S/c1-5-24(6-2)29(26,27)15-10-11-18-16(12-15)14(4)20(28-18)21(25)23-19-13(3)8-7-9-17(19)22/h7-12H,5-6H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7201 kcal/mol

Physical Properties
Molecular Weight: 434.944 g/mol	logS: -6.57633	SlogP: 4.98584	Reactive groups: 0

Topological Properties
Globularity: 0.0720884	Sterimol/B1: 2.56252	Sterimol/B2: 4.07995	Sterimol/B3: 4.72695
Sterimol/B4: 6.81818	Sterimol/L: 19.9269

Surface and Volume Properties
Accessible surface: 686.321	Positive charged surface: 374.086	Negative charged surface: 307.867	Volume: 393.75
Hydrophobic surface: 557.23	Hydrophilic surface: 129.091

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.