MMsINC Database Search


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MMsINC code: MMs02049828

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1sc(CCNC(=O)C(=O)Nc2cc(ccc2)C)c(n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6311 kcal/mol

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

Topological Properties
Globularity: 0.0198302	Sterimol/B1: 2.71658	Sterimol/B2: 2.74365	Sterimol/B3: 4.00282
Sterimol/B4: 6.99149	Sterimol/L: 24.0235

Surface and Volume Properties
Accessible surface: 709.154	Positive charged surface: 377.08	Negative charged surface: 332.074	Volume: 381
Hydrophobic surface: 595.617	Hydrophilic surface: 113.537

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.