MMsINC Database Search


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MMsINC code: MMs00957914

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C19H21N3O3S/c1-21(2)26(24,25)17-9-7-16(8-10-17)19(23)20-12-14-22-13-11-15-5-3-4-6-18(15)22/h3-11,13H,12,14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4942 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.42282	SlogP: 2.588	Reactive groups: 0

Topological Properties
Globularity: 0.044977	Sterimol/B1: 2.93608	Sterimol/B2: 3.08788	Sterimol/B3: 4.84765
Sterimol/B4: 5.82828	Sterimol/L: 19.6064

Surface and Volume Properties
Accessible surface: 643.413	Positive charged surface: 392.858	Negative charged surface: 244.905	Volume: 346.75
Hydrophobic surface: 528.266	Hydrophilic surface: 115.147

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.