MMsINC Database Search


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MMsINC code: MMs01054615

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S₂

SMILES:

Clc1ccccc1CNS(=O)(=O)c1cc2N(CC(Sc2cc1)C)C(=O)C

InChI:

InChI=1/C18H19ClN2O3S2/c1-12-11-21(13(2)22)17-9-15(7-8-18(17)25-12)26(23,24)20-10-14-5-3-4-6-16(14)19/h3-9,12,20H,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0611 kcal/mol

Physical Properties
Molecular Weight: 410.946 g/mol	logS: -5.32596	SlogP: 3.932	Reactive groups: 0

Topological Properties
Globularity: 0.119783	Sterimol/B1: 3.2615	Sterimol/B2: 4.01734	Sterimol/B3: 6.34085
Sterimol/B4: 6.39497	Sterimol/L: 17.2756

Surface and Volume Properties
Accessible surface: 624.117	Positive charged surface: 317.897	Negative charged surface: 306.221	Volume: 352.375
Hydrophobic surface: 468.406	Hydrophilic surface: 155.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.