MMsINC Database Search


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MMsINC code: MMs02941511

Type: Neutral
Formula: C₂₃H₂₁ClN₂S

SMILES:

Clc1cc(N2CCN(CC2)C(=S)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C23H21ClN2S/c24-21-7-4-8-22(17-21)25-13-15-26(16-14-25)23(27)20-11-9-19(10-12-20)18-5-2-1-3-6-18/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.174 kcal/mol

Physical Properties
Molecular Weight: 392.954 g/mol	logS: -7.92818	SlogP: 5.5047	Reactive groups: 0

Topological Properties
Globularity: 0.0565341	Sterimol/B1: 3.49521	Sterimol/B2: 3.55185	Sterimol/B3: 4.66648
Sterimol/B4: 7.75108	Sterimol/L: 19.3662

Surface and Volume Properties
Accessible surface: 654.812	Positive charged surface: 313.696	Negative charged surface: 330.406	Volume: 375.75
Hydrophobic surface: 583.669	Hydrophilic surface: 71.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.