MMsINC Database Search


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MMsINC code: MMs02800048

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)NCCc2c3c([nH]c2C)cccc3)ccc1C

InChI:

InChI=1/C18H19ClN2O2S/c1-12-7-8-14(11-17(12)19)24(22,23)20-10-9-15-13(2)21-18-6-4-3-5-16(15)18/h3-8,11,20-21H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7103 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -4.55028	SlogP: 3.95911	Reactive groups: 0

Topological Properties
Globularity: 0.130261	Sterimol/B1: 3.56142	Sterimol/B2: 4.20688	Sterimol/B3: 4.34819
Sterimol/B4: 7.56279	Sterimol/L: 14.3236

Surface and Volume Properties
Accessible surface: 605.148	Positive charged surface: 308.663	Negative charged surface: 292.241	Volume: 328.875
Hydrophobic surface: 495.176	Hydrophilic surface: 109.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.