MMsINC Database Search


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MMsINC code: MMs00961771

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C18H18ClNO3S/c1-13(14-5-3-2-4-6-14)20-17(21)18(11-12-18)24(22,23)16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.195 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -5.07992	SlogP: 3.6192	Reactive groups: 0

Topological Properties
Globularity: 0.10986	Sterimol/B1: 3.50199	Sterimol/B2: 3.75072	Sterimol/B3: 4.31156
Sterimol/B4: 7.3799	Sterimol/L: 15.758

Surface and Volume Properties
Accessible surface: 571.996	Positive charged surface: 256.678	Negative charged surface: 315.318	Volume: 327.625
Hydrophobic surface: 453.814	Hydrophilic surface: 118.182

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.