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MMsINC code: MMs00978518

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCN(CC)CC)c2cc1

InChI:

InChI=1/C18H24ClN3O2S/c1-4-22(5-2)9-8-20-17(23)12-25-16-11-18(24)21(3)15-10-13(19)6-7-14(15)16/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3477 kcal/mol

Physical Properties
Molecular Weight: 381.928 g/mol	logS: -4.6258	SlogP: 2.8485	Reactive groups: 0

Topological Properties
Globularity: 0.0226126	Sterimol/B1: 2.2927	Sterimol/B2: 3.13996	Sterimol/B3: 4.97083
Sterimol/B4: 6.89257	Sterimol/L: 20.3803

Surface and Volume Properties
Accessible surface: 672.011	Positive charged surface: 420.336	Negative charged surface: 251.675	Volume: 357.5
Hydrophobic surface: 506.942	Hydrophilic surface: 165.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00978519
CHEMDIV-ZINC05008464