MMsINC Database Search


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MMsINC code: MMs00883662

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C18H21ClN2O3S2/c19-16-5-3-14(4-6-16)7-10-20-18(22)15-8-11-21(12-9-15)26(23,24)17-2-1-13-25-17/h1-6,13,15H,7-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5283 kcal/mol

Physical Properties
Molecular Weight: 412.962 g/mol	logS: -4.30854	SlogP: 3.16107	Reactive groups: 0

Topological Properties
Globularity: 0.06587	Sterimol/B1: 2.39788	Sterimol/B2: 3.64974	Sterimol/B3: 4.0033
Sterimol/B4: 7.83494	Sterimol/L: 18.9008

Surface and Volume Properties
Accessible surface: 653.358	Positive charged surface: 333.396	Negative charged surface: 319.962	Volume: 363
Hydrophobic surface: 555.6	Hydrophilic surface: 97.758

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.