MMsINC Database Search


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MMsINC code: MMs03828364

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S

SMILES:

Clc1cc(C)c(S(=O)(=O)NCCc2ncccc2)cc1C

InChI:

InChI=1/C15H17ClN2O2S/c1-11-10-15(12(2)9-14(11)16)21(19,20)18-8-6-13-5-3-4-7-17-13/h3-5,7,9-10,18H,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2588 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -3.00224	SlogP: 2.87281	Reactive groups: 0

Topological Properties
Globularity: 0.14015	Sterimol/B1: 2.20792	Sterimol/B2: 3.60019	Sterimol/B3: 4.82913
Sterimol/B4: 7.64791	Sterimol/L: 14.6303

Surface and Volume Properties
Accessible surface: 554.285	Positive charged surface: 297.771	Negative charged surface: 256.514	Volume: 290.5
Hydrophobic surface: 474.391	Hydrophilic surface: 79.894

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.