MMsINC Database Search


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MMsINC code: MMs01426180

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-26(19-6-4-3-5-7-19)31(28,29)22-16-18(10-13-21(22)24)23(27)25-15-14-17-8-11-20(30-2)12-9-17/h3-13,16H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.394 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -5.88247	SlogP: 4.14617	Reactive groups: 0

Topological Properties
Globularity: 0.0305344	Sterimol/B1: 2.95582	Sterimol/B2: 4.20076	Sterimol/B3: 4.58724
Sterimol/B4: 7.42039	Sterimol/L: 20.855

Surface and Volume Properties
Accessible surface: 719.762	Positive charged surface: 412.024	Negative charged surface: 307.738	Volume: 413.25
Hydrophobic surface: 613.174	Hydrophilic surface: 106.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.