MMsINC Database Search


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MMsINC code: MMs02059710

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)NCC1N(S(=O)(=O)c2ccc(cc2)C)CCC1

InChI:

InChI=1/C19H21ClN2O3S/c1-14-4-10-18(11-5-14)26(24,25)22-12-2-3-17(22)13-21-19(23)15-6-8-16(20)9-7-15/h4-11,17H,2-3,12-13H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6641 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.9995	SlogP: 3.23152	Reactive groups: 0

Topological Properties
Globularity: 0.10416	Sterimol/B1: 2.94241	Sterimol/B2: 4.16183	Sterimol/B3: 4.51512
Sterimol/B4: 5.41598	Sterimol/L: 19.0565

Surface and Volume Properties
Accessible surface: 626.118	Positive charged surface: 325.584	Negative charged surface: 300.534	Volume: 354.5
Hydrophobic surface: 546.021	Hydrophilic surface: 80.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.