MMsINC Database Search


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MMsINC code: MMs02782964

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccc(SC)cc2)c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C23H23ClN2O3S2/c1-16-4-8-19(9-5-16)26(31(28,29)21-12-10-20(30-3)11-13-21)15-23(27)25-22-14-18(24)7-6-17(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)=109.443 kcal/mol

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

Topological Properties
Globularity: 0.0715196	Sterimol/B1: 2.00297	Sterimol/B2: 3.07185	Sterimol/B3: 5.08524
Sterimol/B4: 11.4595	Sterimol/L: 19.333

Surface and Volume Properties
Accessible surface: 745.862	Positive charged surface: 368.445	Negative charged surface: 377.417	Volume: 425.625
Hydrophobic surface: 634.631	Hydrophilic surface: 111.231

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.