MMsINC Database Search


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MMsINC code: MMs01434364

Type: Neutral
Formula: C₂₃H₂₅N₅O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H25N5O4S/c1-26(19-7-9-20(32-2)10-8-19)33(30,31)21-6-3-5-18(17-21)22(29)27-13-15-28(16-14-27)23-24-11-4-12-25-23/h3-12,17H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.498 kcal/mol

Physical Properties
Molecular Weight: 467.55 g/mol	logS: -4.58801	SlogP: 2.2727	Reactive groups: 0

Topological Properties
Globularity: 0.151933	Sterimol/B1: 2.11332	Sterimol/B2: 4.65758	Sterimol/B3: 6.95012
Sterimol/B4: 7.93983	Sterimol/L: 16.9956

Surface and Volume Properties
Accessible surface: 730.896	Positive charged surface: 518.485	Negative charged surface: 212.411	Volume: 421.875
Hydrophobic surface: 601.331	Hydrophilic surface: 129.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.