MMsINC Database Search


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MMsINC code: MMs00263169

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)NCCOC)cc1

InChI:

InChI=1/C18H21ClN2O4S/c1-25-12-11-20-18(22)14-21(13-15-5-3-2-4-6-15)26(23,24)17-9-7-16(19)8-10-17/h2-10H,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3347 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.11584	SlogP: 2.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0741668	Sterimol/B1: 3.09393	Sterimol/B2: 3.41919	Sterimol/B3: 4.46421
Sterimol/B4: 11.4754	Sterimol/L: 15.8133

Surface and Volume Properties
Accessible surface: 637.588	Positive charged surface: 380.736	Negative charged surface: 256.852	Volume: 355.375
Hydrophobic surface: 551.13	Hydrophilic surface: 86.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.