MMsINC Database Search


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MMsINC code: MMs03752710

Type: Neutral
Formula: C₁₆H₁₅Cl₃N₂S

SMILES:

Clc1cc(ccc1Cl)CNC(=S)NCCc1ccc(Cl)cc1

InChI:

InChI=1/C16H15Cl3N2S/c17-13-4-1-11(2-5-13)7-8-20-16(22)21-10-12-3-6-14(18)15(19)9-12/h1-6,9H,7-8,10H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2234 kcal/mol

Physical Properties
Molecular Weight: 373.735 g/mol	logS: -6.62111	SlogP: 5.11997	Reactive groups: 1

Topological Properties
Globularity: 0.0378553	Sterimol/B1: 2.5	Sterimol/B2: 3.15158	Sterimol/B3: 5.09574
Sterimol/B4: 5.8858	Sterimol/L: 20.8099

Surface and Volume Properties
Accessible surface: 618.825	Positive charged surface: 257.337	Negative charged surface: 361.488	Volume: 325.75
Hydrophobic surface: 518.772	Hydrophilic surface: 100.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.