MMsINC Database Search


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MMsINC code: MMs03427373

Type: Neutral
Formula: C₁₈H₂₀ClNO₂S

SMILES:

Clc1cc2c(NC(=O)C(CCC)=C2S(=O)C2CCCC=C2)cc1

InChI:

InChI=1/C18H20ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h4,7,9-11,13H,2-3,5-6,8H2,1H3,(H,20,21)/t13-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3592 kcal/mol

Physical Properties
Molecular Weight: 349.882 g/mol	logS: -5.57664	SlogP: 4.6607	Reactive groups: 0

Topological Properties
Globularity: 0.10849	Sterimol/B1: 2.59576	Sterimol/B2: 3.3744	Sterimol/B3: 3.82886
Sterimol/B4: 9.18559	Sterimol/L: 13.1095

Surface and Volume Properties
Accessible surface: 547.687	Positive charged surface: 319.547	Negative charged surface: 228.14	Volume: 317.5
Hydrophobic surface: 419.174	Hydrophilic surface: 128.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.