MMsINC Database Search


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MMsINC code: MMs01494662

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2sc3CCCCc3c2)cc1

InChI:

InChI=1/C19H21ClN2O3S2/c20-15-5-7-16(8-6-15)27(24,25)22-11-9-21(10-12-22)19(23)18-13-14-3-1-2-4-17(14)26-18/h5-8,13H,1-4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3962 kcal/mol

Physical Properties
Molecular Weight: 424.973 g/mol	logS: -4.91153	SlogP: 3.42694	Reactive groups: 0

Topological Properties
Globularity: 0.0753889	Sterimol/B1: 3.33874	Sterimol/B2: 3.88787	Sterimol/B3: 4.72419
Sterimol/B4: 6.92318	Sterimol/L: 18.4081

Surface and Volume Properties
Accessible surface: 643.747	Positive charged surface: 371.378	Negative charged surface: 272.37	Volume: 364.625
Hydrophobic surface: 556.566	Hydrophilic surface: 87.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.