MMsINC Database Search


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MMsINC code: MMs02782204

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1cccc(NC(=O)CN(S(=O)(=O)c2ccc(SC)cc2)c2ccc(cc2)C)c1C

InChI:

InChI=1/C23H23ClN2O3S2/c1-16-7-9-18(10-8-16)26(31(28,29)20-13-11-19(30-3)12-14-20)15-23(27)25-22-6-4-5-21(24)17(22)2/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.911 kcal/mol

Physical Properties
Molecular Weight: 475.033 g/mol	logS: -7.50881	SlogP: 5.51274	Reactive groups: 0

Topological Properties
Globularity: 0.0700236	Sterimol/B1: 1.99597	Sterimol/B2: 3.08151	Sterimol/B3: 5.06647
Sterimol/B4: 11.4886	Sterimol/L: 19.7388

Surface and Volume Properties
Accessible surface: 738.885	Positive charged surface: 368.194	Negative charged surface: 370.691	Volume: 427.75
Hydrophobic surface: 627.479	Hydrophilic surface: 111.406

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.