MMsINC Database Search


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MMsINC code: MMs00877475

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1ccc(N2C(=O)c3c(sc(C)c3C)N(CC(=O)N(CC)CC)C2=O)cc1

InChI:

InChI=1/C20H22ClN3O3S/c1-5-22(6-2)16(25)11-23-19-17(12(3)13(4)28-19)18(26)24(20(23)27)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4399 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -5.44394	SlogP: 4.47354	Reactive groups: 0

Topological Properties
Globularity: 0.133746	Sterimol/B1: 2.39555	Sterimol/B2: 5.7718	Sterimol/B3: 7.0011
Sterimol/B4: 7.4167	Sterimol/L: 15.123

Surface and Volume Properties
Accessible surface: 670.127	Positive charged surface: 363.74	Negative charged surface: 306.387	Volume: 382.625
Hydrophobic surface: 558.292	Hydrophilic surface: 111.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.