MMsINC Database Search


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MMsINC code: MMs01272561

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₃S

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)CCNS(=O)(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H22Cl2N2O3S/c1-13-3-6-17(11-14(13)2)27(25,26)23-10-8-19(24)22-9-7-15-4-5-16(20)12-18(15)21/h3-6,11-12,23H,7-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0997 kcal/mol

Physical Properties
Molecular Weight: 429.368 g/mol	logS: -5.52314	SlogP: 3.63751	Reactive groups: 0

Topological Properties
Globularity: 0.0500212	Sterimol/B1: 2.5331	Sterimol/B2: 3.60432	Sterimol/B3: 4.85943
Sterimol/B4: 8.02105	Sterimol/L: 20.015

Surface and Volume Properties
Accessible surface: 707.144	Positive charged surface: 346.119	Negative charged surface: 361.025	Volume: 378.5
Hydrophobic surface: 576.861	Hydrophilic surface: 130.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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.