MMsINC Database Search


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MMsINC code: MMs01640996

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CNC(=O)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O4S/c1-17-7-9-19(10-8-17)29(27,28)24-13-11-23(12-14-24)21(26)16-22-20(25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5421 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.98972	SlogP: 1.18679	Reactive groups: 0

Topological Properties
Globularity: 0.047536	Sterimol/B1: 2.44992	Sterimol/B2: 2.81629	Sterimol/B3: 5.27966
Sterimol/B4: 8.12067	Sterimol/L: 21.1429

Surface and Volume Properties
Accessible surface: 707.063	Positive charged surface: 440.039	Negative charged surface: 267.024	Volume: 388.875
Hydrophobic surface: 576.458	Hydrophilic surface: 130.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.