MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02977631

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C18H21ClN2O3S/c1-14(22)20-12-10-16-4-8-18(9-5-16)25(23,24)21-13-11-15-2-6-17(19)7-3-15/h2-9,21H,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9494 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.00148	SlogP: 2.53954	Reactive groups: 0

Topological Properties
Globularity: 0.0480616	Sterimol/B1: 3.70258	Sterimol/B2: 3.71997	Sterimol/B3: 4.94002
Sterimol/B4: 7.67762	Sterimol/L: 19.3664

Surface and Volume Properties
Accessible surface: 662.349	Positive charged surface: 348.029	Negative charged surface: 314.319	Volume: 346.75
Hydrophobic surface: 521.348	Hydrophilic surface: 141.001

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.