MMsINC Database Search


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MMsINC code: MMs01132633

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₃O₂S

SMILES:

Clc1cc(-n2c(nnc2SC(C(OC)=O)C)C2CCCCC2)ccc1Cl

InChI:

InChI=1/C18H21Cl2N3O2S/c1-11(17(24)25-2)26-18-22-21-16(12-6-4-3-5-7-12)23(18)13-8-9-14(19)15(20)10-13/h8-12H,3-7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8602 kcal/mol

Physical Properties
Molecular Weight: 414.357 g/mol	logS: -7.3678	SlogP: 5.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0906733	Sterimol/B1: 2.46856	Sterimol/B2: 2.69394	Sterimol/B3: 5.42619
Sterimol/B4: 9.81942	Sterimol/L: 17.4137

Surface and Volume Properties
Accessible surface: 659.626	Positive charged surface: 376.46	Negative charged surface: 283.166	Volume: 365.125
Hydrophobic surface: 552.177	Hydrophilic surface: 107.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.