MMsINC Database Search


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MMsINC code: MMs01101406

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃S

SMILES:

Clc1ccc(Oc2ccc(NC(=S)NC(=O)c3cc(OC(C)C)ccc3)cc2)cc1

InChI:

InChI=1/C23H21ClN2O3S/c1-15(2)28-21-5-3-4-16(14-21)22(27)26-23(30)25-18-8-12-20(13-9-18)29-19-10-6-17(24)7-11-19/h3-15H,1-2H3,(H2,25,26,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.442 kcal/mol

Physical Properties
Molecular Weight: 440.951 g/mol	logS: -8.04016	SlogP: 6.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0255442	Sterimol/B1: 2.94326	Sterimol/B2: 4.44588	Sterimol/B3: 4.8635
Sterimol/B4: 5.31506	Sterimol/L: 23.082

Surface and Volume Properties
Accessible surface: 735.911	Positive charged surface: 381.908	Negative charged surface: 354.003	Volume: 402.25
Hydrophobic surface: 579.829	Hydrophilic surface: 156.082

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.