MMsINC Database Search


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MMsINC code: MMs01648115

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂S₂

SMILES:

Clc1ccc(NC(=S)Nc2ccc(cc2)C)cc1S(=O)(=O)N(C)C

InChI:

InChI=1/C16H18ClN3O2S2/c1-11-4-6-12(7-5-11)18-16(23)19-13-8-9-14(17)15(10-13)24(21,22)20(2)3/h4-10H,1-3H3,(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.118 kcal/mol

Physical Properties
Molecular Weight: 383.924 g/mol	logS: -5.59046	SlogP: 3.70762	Reactive groups: 0

Topological Properties
Globularity: 0.0376376	Sterimol/B1: 3.66676	Sterimol/B2: 3.74318	Sterimol/B3: 3.75997
Sterimol/B4: 4.57718	Sterimol/L: 18.9745

Surface and Volume Properties
Accessible surface: 601.035	Positive charged surface: 349.524	Negative charged surface: 251.511	Volume: 331.125
Hydrophobic surface: 464.59	Hydrophilic surface: 136.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.