MMsINC Database Search


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MMsINC code: MMs02561718

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃S

SMILES:

Clc1sc(cc1)C(=O)N(CCCCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H21ClN2O3S/c1-16-8-10-17(11-9-16)26(24(30)20-12-13-21(25)31-20)14-4-5-15-27-22(28)18-6-2-3-7-19(18)23(27)29/h2-3,6-13H,4-5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.724 kcal/mol

Physical Properties
Molecular Weight: 452.962 g/mol	logS: -7.32275	SlogP: 5.43312	Reactive groups: 0

Topological Properties
Globularity: 0.0437103	Sterimol/B1: 2.3319	Sterimol/B2: 3.32836	Sterimol/B3: 3.90477
Sterimol/B4: 11.0263	Sterimol/L: 19.189

Surface and Volume Properties
Accessible surface: 706.722	Positive charged surface: 365.709	Negative charged surface: 341.012	Volume: 410.25
Hydrophobic surface: 612.019	Hydrophilic surface: 94.703

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.