MMsINC Database Search


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MMsINC code: MMs02049827

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1sc(CCNC(=O)C(=O)Nc2ccc(cc2)C)c(n1)C

InChI:

InChI=1/C21H20ClN3O2S/c1-13-3-9-17(10-4-13)25-20(27)19(26)23-12-11-18-14(2)24-21(28-18)15-5-7-16(22)8-6-15/h3-10H,11-12H2,1-2H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.705 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -6.81872	SlogP: 4.37771	Reactive groups: 0

Topological Properties
Globularity: 0.0190876	Sterimol/B1: 3.12012	Sterimol/B2: 3.59768	Sterimol/B3: 4.46157
Sterimol/B4: 5.07718	Sterimol/L: 24.6894

Surface and Volume Properties
Accessible surface: 723.206	Positive charged surface: 385.642	Negative charged surface: 337.564	Volume: 381.375
Hydrophobic surface: 607.811	Hydrophilic surface: 115.395

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.