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MMsINC code: MMs01412983

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂S

SMILES:

Clc1cc(NC(=S)NC(CCc2ccccc2)C)ccc1Cl

InChI:

InChI=1/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-14-9-10-15(18)16(19)11-14/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2691 kcal/mol

Physical Properties
Molecular Weight: 353.317 g/mol	logS: -6.47176	SlogP: 5.30107	Reactive groups: 0

Topological Properties
Globularity: 0.0528128	Sterimol/B1: 2.20255	Sterimol/B2: 2.5476	Sterimol/B3: 4.26104
Sterimol/B4: 8.67865	Sterimol/L: 18.7408

Surface and Volume Properties
Accessible surface: 604.098	Positive charged surface: 287.148	Negative charged surface: 316.95	Volume: 324.875
Hydrophobic surface: 513.358	Hydrophilic surface: 90.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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.