MMsINC Database Search


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MMsINC code: MMs03037064

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc(NC(=S)N(Cc2ccc(cc2)C)Cc2occc2)ccc1OC

InChI:

InChI=1/C21H21ClN2O2S/c1-15-5-7-16(8-6-15)13-24(14-18-4-3-11-26-18)21(27)23-17-9-10-20(25-2)19(22)12-17/h3-12H,13-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.423 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -7.32174	SlogP: 6.18202	Reactive groups: 0

Topological Properties
Globularity: 0.0893644	Sterimol/B1: 2.40417	Sterimol/B2: 3.05637	Sterimol/B3: 5.67232
Sterimol/B4: 11.2907	Sterimol/L: 16.946

Surface and Volume Properties
Accessible surface: 658.498	Positive charged surface: 355.219	Negative charged surface: 303.279	Volume: 378.25
Hydrophobic surface: 594.657	Hydrophilic surface: 63.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.