MMsINC Database Search


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MMsINC code: MMs02081658

Type: Neutral
Formula: C₂₂H₂₃N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CCCC)c1nnc(n1-n1cccc1)-c1occc1

InChI:

InChI=1/C22H23N5O2S/c1-2-3-7-17-9-11-18(12-10-17)23-20(28)16-30-22-25-24-21(19-8-6-15-29-19)27(22)26-13-4-5-14-26/h4-6,8-15H,2-3,7,16H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4189 kcal/mol

Physical Properties
Molecular Weight: 421.525 g/mol	logS: -8.01314	SlogP: 4.72437	Reactive groups: 0

Topological Properties
Globularity: 0.0242318	Sterimol/B1: 2.41327	Sterimol/B2: 4.67851	Sterimol/B3: 5.18979
Sterimol/B4: 5.50295	Sterimol/L: 24.0257

Surface and Volume Properties
Accessible surface: 751.868	Positive charged surface: 442.247	Negative charged surface: 309.621	Volume: 401.875
Hydrophobic surface: 591.319	Hydrophilic surface: 160.549

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.