MMsINC Database Search


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MMsINC code: MMs00534558

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCC)cc1

InChI:

InChI=1/C18H21ClN2O3S/c1-2-12-20-18(22)17(13-14-6-4-3-5-7-14)21-25(23,24)16-10-8-15(19)9-11-16/h3-11,17,21H,2,12-13H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5153 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.48807	SlogP: 2.75577	Reactive groups: 0

Topological Properties
Globularity: 0.158494	Sterimol/B1: 4.11486	Sterimol/B2: 4.49431	Sterimol/B3: 4.61423
Sterimol/B4: 5.53384	Sterimol/L: 16.0321

Surface and Volume Properties
Accessible surface: 590.588	Positive charged surface: 327.059	Negative charged surface: 263.529	Volume: 345.875
Hydrophobic surface: 467.173	Hydrophilic surface: 123.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.