MMsINC Database Search


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MMsINC code: MMs02765285

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C18H21ClN2O3S/c1-3-21(25(23,24)17-10-4-14(2)5-11-17)13-18(22)20-12-15-6-8-16(19)9-7-15/h4-11H,3,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5151 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.77433	SlogP: 3.24182	Reactive groups: 0

Topological Properties
Globularity: 0.0631376	Sterimol/B1: 2.30704	Sterimol/B2: 2.47273	Sterimol/B3: 5.48087
Sterimol/B4: 7.25954	Sterimol/L: 18.9965

Surface and Volume Properties
Accessible surface: 637.018	Positive charged surface: 336.61	Negative charged surface: 300.408	Volume: 349.625
Hydrophobic surface: 517.639	Hydrophilic surface: 119.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.