MMsINC Database Search


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MMsINC code: MMs00868802

Type: Neutral
Formula: C₂₃H₂₄ClNOS

SMILES:

Clc1c2c(sc1C(=O)N1c3c(cc(C)c(c3)C)C(CC1(C)C)C)cccc2

InChI:

InChI=1/C23H24ClNOS/c1-13-10-17-15(3)12-23(4,5)25(18(17)11-14(13)2)22(26)21-20(24)16-8-6-7-9-19(16)27-21/h6-11,15H,12H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.869 kcal/mol

Physical Properties
Molecular Weight: 397.97 g/mol	logS: -8.13964	SlogP: 7.10414	Reactive groups: 0

Topological Properties
Globularity: 0.10217	Sterimol/B1: 2.06715	Sterimol/B2: 3.0716	Sterimol/B3: 4.33456
Sterimol/B4: 9.61032	Sterimol/L: 14.8519

Surface and Volume Properties
Accessible surface: 591.102	Positive charged surface: 323.956	Negative charged surface: 264.19	Volume: 373.875
Hydrophobic surface: 528.325	Hydrophilic surface: 62.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.