MMsINC Database Search


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MMsINC code: MMs02968467

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1cc(NC(=S)N(C(C)c2occc2)Cc2occc2)c(cc1)C

InChI:

InChI=1/C19H19ClN2O2S/c1-13-7-8-15(20)11-17(13)21-19(25)22(12-16-5-3-9-23-16)14(2)18-6-4-10-24-18/h3-11,14H,12H2,1-2H3,(H,21,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.604 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -7.03669	SlogP: 6.15652	Reactive groups: 0

Topological Properties
Globularity: 0.108042	Sterimol/B1: 3.7222	Sterimol/B2: 4.55038	Sterimol/B3: 5.33198
Sterimol/B4: 7.95975	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 594.17	Positive charged surface: 271.9	Negative charged surface: 322.27	Volume: 345.25
Hydrophobic surface: 522.456	Hydrophilic surface: 71.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.