MMsINC Database Search


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MMsINC code: MMs02647695

Type: Neutral
Formula: C₁₈H₁₉ClN₂S

SMILES:

Clc1cc(NC(=S)N2CC(CC2)c2ccccc2)c(cc1)C

InChI:

InChI=1/C18H19ClN2S/c1-13-7-8-16(19)11-17(13)20-18(22)21-10-9-15(12-21)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1522 kcal/mol

Physical Properties
Molecular Weight: 330.883 g/mol	logS: -5.72508	SlogP: 4.83472	Reactive groups: 0

Topological Properties
Globularity: 0.0480728	Sterimol/B1: 1.969	Sterimol/B2: 3.49015	Sterimol/B3: 3.69
Sterimol/B4: 7.9795	Sterimol/L: 17.3664

Surface and Volume Properties
Accessible surface: 581.938	Positive charged surface: 309.09	Negative charged surface: 272.847	Volume: 319.25
Hydrophobic surface: 524.657	Hydrophilic surface: 57.281

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.